Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy conversion. Yet it is challenging to understand such multidimensional dynamics at the atomic scale. Combining the real‐time time‐dependent density functional...

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Veröffentlicht in:	Wiley interdisciplinary reviews. Computational molecular science Jg. 9; H. 6; S. e1411 - n/a
Hauptverfasser:	Zheng, Qijing, Chu, Weibin, Zhao, Chuanyu, Zhang, Lili, Guo, Hongli, Wang, Yanan, Jiang, Xiang, Zhao, Jin
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken, USA Wiley Periodicals, Inc 01.11.2019 Wiley Subscription Services, Inc
Schlagworte:	Charge transfer Computer applications Computer simulation Condensed matter physics Coupling (molecular) Current carriers Defects Density functional theory Dynamics Electronic structure Energy conversion excited carrier dynamics Hefei‐NAMD Investigations Materials science Materials technology Mechanics Methods Molecular dynamics Molecular structure Momentum nonadiabatic molecular dynamics Optoelectronics real‐time time‐dependent density functional theory Recombination Solar energy Solar energy conversion Spin dynamics Statistical mechanics Switches Time dependence
ISSN:	1759-0876, 1759-0884
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Abstract	The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy conversion. Yet it is challenging to understand such multidimensional dynamics at the atomic scale. Combining the real‐time time‐dependent density functional theory with fewest‐switches surface hopping scheme, we develop time‐dependent ab initio nonadiabatic molecular dynamics (NAMD) code Hefei‐NAMD to simulate the excited carrier dynamics in condensed matter systems. Using this method, we have investigated the interfacial charge transfer dynamics, the electron–hole recombination dynamics, and the excited spin‐polarized hole dynamics in different condensed matter systems. The time‐dependent dynamics of excited carriers are studied in energy, real and momentum spaces. In addition, the coupling of the excited carriers with phonons, defects and molecular adsorptions are investigated. The state‐of‐art NAMD studies provide unique insights to understand the ultrafast dynamics of the excited carriers in different condensed matter systems at the atomic scale. This article is categorized under: Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Simulation Methods The non adiabatic molecular dynamics have been used to investigate the excited carrier dynamics and their couplings with complex environment in condensed matter systems.
AbstractList	The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy conversion. Yet it is challenging to understand such multidimensional dynamics at the atomic scale. Combining the real‐time time‐dependent density functional theory with fewest‐switches surface hopping scheme, we develop time‐dependent ab initio nonadiabatic molecular dynamics (NAMD) code Hefei‐NAMD to simulate the excited carrier dynamics in condensed matter systems. Using this method, we have investigated the interfacial charge transfer dynamics, the electron–hole recombination dynamics, and the excited spin‐polarized hole dynamics in different condensed matter systems. The time‐dependent dynamics of excited carriers are studied in energy, real and momentum spaces. In addition, the coupling of the excited carriers with phonons, defects and molecular adsorptions are investigated. The state‐of‐art NAMD studies provide unique insights to understand the ultrafast dynamics of the excited carriers in different condensed matter systems at the atomic scale. This article is categorized under: Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Simulation Methods The non adiabatic molecular dynamics have been used to investigate the excited carrier dynamics and their couplings with complex environment in condensed matter systems. The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy conversion. Yet it is challenging to understand such multidimensional dynamics at the atomic scale. Combining the real‐time time‐dependent density functional theory with fewest‐switches surface hopping scheme, we develop time‐dependent ab initio nonadiabatic molecular dynamics (NAMD) code Hefei‐NAMD to simulate the excited carrier dynamics in condensed matter systems. Using this method, we have investigated the interfacial charge transfer dynamics, the electron–hole recombination dynamics, and the excited spin‐polarized hole dynamics in different condensed matter systems. The time‐dependent dynamics of excited carriers are studied in energy, real and momentum spaces. In addition, the coupling of the excited carriers with phonons, defects and molecular adsorptions are investigated. The state‐of‐art NAMD studies provide unique insights to understand the ultrafast dynamics of the excited carriers in different condensed matter systems at the atomic scale.This article is categorized under:Structure and Mechanism > Computational Materials ScienceMolecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo MethodsElectronic Structure Theory > Ab Initio Electronic Structure MethodsSoftware > Simulation Methods The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy conversion. Yet it is challenging to understand such multidimensional dynamics at the atomic scale. Combining the real‐time time‐dependent density functional theory with fewest‐switches surface hopping scheme, we develop time‐dependent ab initio nonadiabatic molecular dynamics (NAMD) code Hefei‐NAMD to simulate the excited carrier dynamics in condensed matter systems. Using this method, we have investigated the interfacial charge transfer dynamics, the electron–hole recombination dynamics, and the excited spin‐polarized hole dynamics in different condensed matter systems. The time‐dependent dynamics of excited carriers are studied in energy, real and momentum spaces. In addition, the coupling of the excited carriers with phonons, defects and molecular adsorptions are investigated. The state‐of‐art NAMD studies provide unique insights to understand the ultrafast dynamics of the excited carriers in different condensed matter systems at the atomic scale. This article is categorized under: Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Simulation Methods
Author	Zhang, Lili Guo, Hongli Zhao, Chuanyu Wang, Yanan Zhao, Jin Chu, Weibin Jiang, Xiang Zheng, Qijing
Author_xml	– sequence: 1 givenname: Qijing surname: Zheng fullname: Zheng, Qijing organization: University of Science and Technology of China – sequence: 2 givenname: Weibin surname: Chu fullname: Chu, Weibin organization: University of Science and Technology of China – sequence: 3 givenname: Chuanyu surname: Zhao fullname: Zhao, Chuanyu organization: University of Science and Technology of China – sequence: 4 givenname: Lili surname: Zhang fullname: Zhang, Lili organization: University of Science and Technology of China – sequence: 5 givenname: Hongli surname: Guo fullname: Guo, Hongli organization: Wuhan University – sequence: 6 givenname: Yanan surname: Wang fullname: Wang, Yanan organization: University of Science and Technology of China – sequence: 7 givenname: Xiang surname: Jiang fullname: Jiang, Xiang organization: University of Science and Technology of China – sequence: 8 givenname: Jin surname: Zhao fullname: Zhao, Jin email: zhaojin@ustc.edu.cn organization: University of Science and Technology of China
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Cites_doi	10.1021/ja211224s 10.1103/PhysRevB.51.13281 10.1038/312021a0 10.1103/PhysRevLett.106.138302 10.1021/acs.jpclett.5b00429 10.1021/ja0346330 10.1063/1.469915 10.1002/adma.201504631 10.1103/PhysRevLett.52.997 10.1103/PhysRevB.84.155413 10.1021/ja302846n 10.1038/nmat4091 10.1002/9783527808175.ch19 10.1021/acsenergylett.7b00862 10.1103/RevModPhys.74.601 10.1021/jp809596q 10.1088/0034-4885/61/3/002 10.1103/PhysRevLett.102.046802 10.1038/353737a0 10.1021/jacs.6b08725 10.1021/jp206594e 10.1021/ja711023z 10.1103/PhysRevB.96.195308 10.1103/PhysRevLett.95.163001 10.1021/ct501106d 10.1038/s41570-017-0109 10.1021/acs.nanolett.7b01304 10.1021/ja906599b 10.1063/1.4754831 10.1063/1.4928510 10.1021/ja903781h 10.1021/nn800674n 10.1103/PhysRevLett.80.4510 10.1103/PhysRevLett.76.1212 10.1021/jp984162h 10.1103/PhysRevLett.96.026103 10.1002/cphc.201200941 10.1021/cr1001595 10.1038/s41467-017-01360-3 10.1016/j.jphotochem.2006.12.008 10.1016/j.rser.2015.10.120 10.1021/acsenergylett.8b01226 10.1038/nnano.2014.150 10.1103/PhysRevLett.90.043005 10.1063/1.5035412 10.1021/ja055185u 10.1038/ncomms9242 10.1038/238037a0 10.1103/PhysRevLett.100.156404 10.1063/1.4766449 10.1103/PhysRevB.80.235416 10.1063/1.3526297 10.1063/1.4757100 10.1103/PhysRevB.97.205417 10.1002/anie.201108076 10.1021/ja8092373 10.1126/science.1109366 10.1038/ncomms9831 10.1103/PhysRevB.55.10278 10.1103/PhysRevB.96.115431 10.1021/ja809108y 10.1021/ja808790p 10.1063/1.331124 10.1063/1.1834562 10.1021/acs.nanolett.7b03933 10.1021/ct400934c 10.1039/C5CP00351B 10.1002/qua.24891 10.1021/jz500770c 10.1021/ct400641n 10.1063/1.459170 10.1103/PhysRevB.49.14251 10.1038/nnano.2014.167 10.1021/nn504760x 10.1021/acs.jctc.5b00969 10.1021/acs.chemmater.6b03727 10.1039/C2CS35246J 10.1021/ja064164c 10.1039/c3nr06906k 10.1103/PhysRevLett.103.226401 10.1021/jp0669052 10.1002/wcms.1305 10.1103/PhysRev.134.A471 10.1103/PhysRevLett.96.226402 10.1126/science.1155866 10.1038/ncomms11504 10.1021/cr900289f 10.1103/PhysRevB.42.8947 10.1103/PhysRevB.46.15574 10.1021/jacs.5b03141 10.1063/1.4838059 10.1063/1.4757762 10.1103/PhysRevB.73.195309 10.1088/1361-648X/aae864 10.1063/1.467455 10.1103/PhysRevB.97.245132 10.1103/PhysRevB.47.558 10.1080/00268971003720314 10.1103/PhysRevB.85.085201 10.1021/ja3012676 10.1021/nn303973r 10.1021/ct500087v 10.1063/1.3636402 10.1103/PhysRevLett.102.036402 10.1021/acs.jpclett.8b00938 10.1021/ja4036994 10.1002/wcms.64 10.1103/PhysRevLett.80.4514 10.1021/nl903868w 10.1002/jcc.24367 10.1021/ja072191c 10.1021/acsnano.7b04541 10.1021/cr050173c 10.1016/j.materresbull.2017.09.054 10.1103/PhysRevLett.81.2312 10.1016/S1386-9477(02)00374-0 10.1021/acs.jpcc.6b12921 10.1021/nn5034746 10.1126/science.1185509 10.1021/jp4029408 10.1126/science.1061051 10.1021/ja5044787 10.1146/annurev.physchem.52.1.193 10.1021/acs.jpclett.6b00710 10.1039/a801824c 10.1063/1.2960628 10.1103/PhysRevB.48.13115 10.1103/PhysRevB.89.125427 10.1103/PhysRevB.44.10945 10.1103/PhysRevLett.98.023001 10.1016/S1010-6030(00)00204-5 10.1021/nl401544y 10.1103/PhysRevLett.75.818 10.1021/acs.jpclett.7b00265 10.1021/ja200086g 10.1021/jz401955r 10.1021/ja312205c 10.1063/1.4964797 10.1126/science.1122190 10.1021/acs.nanolett.7b03429 10.1039/C6CS00078A 10.1021/ja105283s 10.1021/acs.jpclett.8b01302 10.1021/nn505736z 10.1039/C8CP03841D 10.1016/j.cplett.2016.12.069 10.1021/ja201269b 10.1021/jp412180t 10.1021/jp9639915 10.1002/anie.201713102 10.1146/annurev-matsci-062910-100445 10.1103/PhysRevB.96.134308 10.1021/nn1003937 10.1021/cr3004899
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Notes	Funding information Fundamental Research Funds for the Central Universities of China, Grant/Award Number: WK3510000005; National Natural Science Foundation of China, Grant/Award Numbers: 11704363, 11620101003, 21421063; National Key Foundation of China, Grant/Award Numbers: 2016YFA0200604, 2017YFA0204904 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14
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References	2011; 115 2002; 14 2010; 10 2013; 4 1991; 353 2010; 108 2009; 80 1982; 53 2015; 143 1964; 134 2009; 113 1998; 81 2007; 190 1998; 80 2000; 132 2017; 670 2013; 7 2008; 100 2016; 37 1996; 76 2014; 136 2013; 9 1984; 52 2018; 9 1990; 42 2018; 3 2018; 2 2012; 134 1997; 55 1984; 312 2015; 137 2013; 117 2010; 110 2013; 113 2014; 13 1992; 46 2018; 30 2002; 90 2012; 137 2010; 4 2001; 52 2016; 45 2014; 10 1995; 51 2012; 101 2011; 1 2002; 74 2010; 328 2011; 84 2008; 129 1999; 103 1998; 61 2007; 98 2018; 20 2011; 134 2011; 133 2016; 12 2018; 18 2016; 7 2015; 115 2005; 122 2005; 127 2005; 95 2009; 102 2016; 28 2018; 97 2006; 106 2008; 130 2009; 103 1995; 75 2017; 7 2017; 8 2017; 2 2006; 73 2011; 99 1998; 110 1993a; 47 2012; 51 1994; 101 2014; 5 2013; 14 2001; 293 2003; 91 2013; 13 1991; 44 1997; 101 2005; 308 2017; 121 2014; 9 2014; 8 2003; 125 2006; 128 2014; 6 1990; 93 2014; 118 2015; 6 2006; 96 2015; 17 2007; 129 2018; 148 2015; 11 2013; 42 1994; 49 2017; 29 2009; 131 2008; 320 1972; 238 2014; 89 2016; 120 2014; 115 2016; 55 2006; 311 2017; 96 2011; 106 2017; 17 2017; 11 2007; 111 1993b; 48 2010; 132 2011; 41 2018 2013; 135 1995; 103 2016; 138 2009; 3 2012; 85 2018; 57 e_1_2_12_6_1 e_1_2_12_130_1 e_1_2_12_2_1 e_1_2_12_111_1 e_1_2_12_157_1 e_1_2_12_138_1 e_1_2_12_115_1 e_1_2_12_153_1 e_1_2_12_134_1 e_1_2_12_108_1 e_1_2_12_20_1 e_1_2_12_66_1 e_1_2_12_43_1 e_1_2_12_85_1 e_1_2_12_24_1 e_1_2_12_47_1 e_1_2_12_89_1 e_1_2_12_62_1 e_1_2_12_81_1 e_1_2_12_100_1 e_1_2_12_123_1 e_1_2_12_146_1 e_1_2_12_28_1 e_1_2_12_104_1 e_1_2_12_127_1 e_1_2_12_142_1 e_1_2_12_31_1 e_1_2_12_77_1 e_1_2_12_54_1 e_1_2_12_96_1 e_1_2_12_139_1 e_1_2_12_35_1 e_1_2_12_58_1 e_1_2_12_12_1 e_1_2_12_73_1 e_1_2_12_50_1 e_1_2_12_92_1 e_1_2_12_3_1 e_1_2_12_152_1 e_1_2_12_18_1 e_1_2_12_110_1 e_1_2_12_137_1 e_1_2_12_114_1 e_1_2_12_133_1 e_1_2_12_156_1 e_1_2_12_21_1 e_1_2_12_44_1 e_1_2_12_63_1 e_1_2_12_86_1 e_1_2_12_107_1 e_1_2_12_25_1 e_1_2_12_48_1 e_1_2_12_67_1 e_1_2_12_40_1 e_1_2_12_82_1 e_1_2_12_141_1 e_1_2_12_122_1 e_1_2_12_29_1 e_1_2_12_149_1 e_1_2_12_126_1 e_1_2_12_103_1 e_1_2_12_145_1 e_1_2_12_119_1 e_1_2_12_32_1 e_1_2_12_55_1 e_1_2_12_74_1 e_1_2_12_97_1 e_1_2_12_36_1 e_1_2_12_59_1 e_1_2_12_78_1 e_1_2_12_13_1 e_1_2_12_7_1 e_1_2_12_51_1 e_1_2_12_70_1 e_1_2_12_93_1 e_1_2_12_4_1 e_1_2_12_151_1 e_1_2_12_19_1 e_1_2_12_38_1 e_1_2_12_136_1 Rohlfing M (e_1_2_12_17_1) 2003; 91 e_1_2_12_132_1 e_1_2_12_113_1 e_1_2_12_155_1 e_1_2_12_41_1 e_1_2_12_87_1 e_1_2_12_106_1 e_1_2_12_129_1 e_1_2_12_22_1 e_1_2_12_64_1 e_1_2_12_45_1 e_1_2_12_26_1 e_1_2_12_68_1 e_1_2_12_83_1 e_1_2_12_60_1 e_1_2_12_140_1 e_1_2_12_49_1 e_1_2_12_121_1 e_1_2_12_148_1 e_1_2_12_102_1 e_1_2_12_125_1 e_1_2_12_144_1 e_1_2_12_52_1 e_1_2_12_98_1 e_1_2_12_118_1 e_1_2_12_33_1 e_1_2_12_75_1 e_1_2_12_56_1 e_1_2_12_37_1 e_1_2_12_79_1 e_1_2_12_14_1 e_1_2_12_90_1 e_1_2_12_8_1 e_1_2_12_10_1 e_1_2_12_94_1 e_1_2_12_71_1 e_1_2_12_150_1 e_1_2_12_5_1 e_1_2_12_16_1 e_1_2_12_112_1 e_1_2_12_135_1 e_1_2_12_158_1 e_1_2_12_39_1 e_1_2_12_116_1 e_1_2_12_131_1 e_1_2_12_154_1 e_1_2_12_42_1 e_1_2_12_65_1 e_1_2_12_88_1 e_1_2_12_109_1 e_1_2_12_128_1 e_1_2_12_23_1 e_1_2_12_46_1 e_1_2_12_69_1 e_1_2_12_80_1 e_1_2_12_61_1 e_1_2_12_84_1 e_1_2_12_27_1 e_1_2_12_101_1 e_1_2_12_147_1 e_1_2_12_120_1 e_1_2_12_105_1 e_1_2_12_143_1 e_1_2_12_124_1 e_1_2_12_30_1 e_1_2_12_53_1 e_1_2_12_76_1 e_1_2_12_99_1 e_1_2_12_117_1 e_1_2_12_34_1 e_1_2_12_57_1 e_1_2_12_15_1 e_1_2_12_91_1 e_1_2_12_11_1 e_1_2_12_72_1 e_1_2_12_95_1 e_1_2_12_9_1
References_xml	– volume: 238 start-page: 37 issue: 5358 year: 1972 end-page: 38 article-title: Electrochemical photolysis of water at a semiconductor electrode publication-title: Nature – volume: 101 start-page: 133907 issue: 13 year: 2012 article-title: Determination of electron and hole lifetimes of rutile and anatase TiO single crystals publication-title: Appl Phys Lett – volume: 3 start-page: 2159 issue: 9 year: 2018 end-page: 2166 article-title: Spin–orbit interactions greatly accelerate nonradiative dynamics in lead halide perovskites publication-title: ACS Energy Lett – volume: 46 start-page: 15574 year: 1992 end-page: 15577 article-title: Electron relaxation in quantum dots by means of Auger processes publication-title: Phys Rev B – volume: 45 start-page: 3641 issue: 13 year: 2016 end-page: 3657 article-title: Electronically non‐adiabatic influences in surface chemistry and dynamics publication-title: Chem Soc Rev – volume: 7 start-page: 1072 issue: 2 year: 2013 end-page: 1080 article-title: Exciton dynamics in suspended monolayer and few‐layer MoS 2D crystals publication-title: ACS Nano – volume: 20 start-page: 25275 issue: 39 year: 2018 end-page: 25294 article-title: Charge transfer dynamics at the boron subphthalocyanine chloride/ 0 interface: Non‐adiabatic dynamics study with Libra‐X publication-title: Phys Chem Chem Phys – volume: 9 start-page: 3049 issue: 11 year: 2018 end-page: 3056 article-title: Tuning solvated electrons by polar‐nonpolar oxide heterostructure publication-title: J Phys Chem Lett – volume: 113 start-page: 4496 issue: 6 year: 2013 end-page: 4565 article-title: Theoretical insights into photoinduced charge transfer and catalysis at oxide interfaces publication-title: Chem Rev – volume: 30 start-page: 484002 issue: 48 year: 2018 article-title: Non‐adiabatic molecular dynamics with ΔSCF excited states publication-title: J Phys Condens Matter – volume: 131 start-page: 12290 issue: 34 year: 2009 end-page: 12297 article-title: Origin of photocatalytic activity of nitrogen‐doped TiO nanobelts publication-title: J Am Chem Soc – volume: 100 start-page: 156404 issue: 15 year: 2008 article-title: Proposal for a new class of materials: Spin gapless semiconductors publication-title: Phys Rev Lett – volume: 4 start-page: 3735 issue: 21 year: 2013 end-page: 3740 article-title: Adiabatic energy loss in hyperthermal H atom collisions with Cu and Au: A basis for testing the importance of nonadiabatic energy loss publication-title: J Phys Chem Lett – volume: 128 start-page: 15666 issue: 49 year: 2006 end-page: 15671 article-title: Origin of photoactivity of nitrogen‐doped titanium dioxide under visible light publication-title: J Am Chem Soc – volume: 134 start-page: A471 issue: 2A year: 1964 end-page: A480 article-title: Phonon scattering in semiconductors from thermal conductivity studies publication-title: Phys Rev – volume: 76 start-page: 1212 issue: 8 year: 1996 end-page: 1215 article-title: Excitation energies from time‐dependent density‐functional theory publication-title: Phys Rev Lett – volume: 101 start-page: 4657 issue: 6 year: 1994 end-page: 4667 article-title: Proton transfer in solution: Molecular dynamics with quantum transitions publication-title: J Chem Phys – volume: 320 start-page: 359 issue: 5874 year: 2008 end-page: 362 article-title: Atomlike, hollow‐core‐bound molecular orbitals of C publication-title: Science – volume: 106 start-page: 4402 issue: 10 year: 2006 end-page: 4427 article-title: Solvated electrons on metal oxide surfaces publication-title: Chem Rev – volume: 18 start-page: 1592 issue: 3 year: 2018 end-page: 1599 article-title: Delocalized impurity phonon induced electron–hole recombination in doped semiconductors publication-title: Nano Lett – volume: 96 start-page: 026103 year: 2006 article-title: Influence of nitrogen doping on the defect formation and surface properties of TiO rutile and anatase publication-title: Phys Rev Lett – volume: 134 start-page: 6575 issue: 15 year: 2012 end-page: 6578 article-title: Synergetic effect of MoS and graphene as cocatalysts for enhanced photocatalytic H production activity of TiO nanoparticles publication-title: J Am Chem Soc – volume: 137 start-page: 22A549 issue: 22 year: 2012 article-title: Ring polymer molecular dynamics with surface hopping publication-title: J Chem Phys – volume: 7 start-page: 11504 year: 2016 article-title: The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures publication-title: Nat Commun – volume: 8 start-page: 10931 issue: 10 year: 2014 end-page: 10940 article-title: Ultrafast carrier thermalization and cooling dynamics in few‐layer MoS publication-title: ACS Nano – volume: 2 start-page: 2647 issue: 12 year: 2017 end-page: 2652 article-title: Slow cooling of hot polarons in halide perovskite solar cells publication-title: ACS Energy Lett – volume: 17 start-page: 5229 issue: 9 year: 2017 end-page: 5237 article-title: Long‐lived direct and indirect interlayer excitons in van der Waals heterostructures publication-title: Nano Lett – volume: 135 start-page: 1607 issue: 4 year: 2013 end-page: 1616 article-title: Understanding the high photocatalytic activity of (B, Ag)‐Codoped TiO under solar‐light irradiation with XPS, solid‐state NMR, and DFT calculations publication-title: J Am Chem Soc – volume: 113 start-page: 7236 issue: 17 year: 2009 end-page: 7245 article-title: First‐principle calculations of solvated electrons at protic solvent–TiO interfaces with oxygen vacancies publication-title: J Phys Chem C – volume: 6 start-page: 5394 year: 2014 end-page: 5401 article-title: First‐principles Raman spectra of MoS , WS and their heterostructures publication-title: Nanoscale – volume: 670 start-page: 64 year: 2017 end-page: 70 article-title: Nuclear quantum effects on adsorption of H and isotopologues on metal ions publication-title: Chem Phys Lett – volume: 110 start-page: 7082 issue: 12 year: 2010 end-page: 7099 article-title: Ultrafast interfacial proton‐coupled electron transfer publication-title: Chem Rev – volume: 41 start-page: 399 issue: 1 year: 2011 end-page: 431 article-title: Recent developments in semiconductor thermoelectric physics and materials publication-title: Ann Rev Mater Res – volume: 135 start-page: 11429 issue: 31 year: 2013 end-page: 11432 article-title: Level alignment of a prototypical photocatalytic system: Methanol on TiO (110) publication-title: J Am Chem Soc – volume: 308 start-page: 1154 issue: 5725 year: 2005 end-page: 1158 article-title: Wet electrons at the H O/TiO (110) surface publication-title: Science – volume: 110 start-page: 407 year: 1998 end-page: 419 article-title: Mixed quantum‐classical dynamics publication-title: Faraday Discuss – volume: 49 start-page: 14251 issue: 20 year: 1994 end-page: 14269 article-title: molecular‐dynamics simulation of the liquid‐metalamorphous‐semiconductor transition in germanium publication-title: Phys Rev B – volume: 14 start-page: 115 issue: 1–2 year: 2002 end-page: 120 article-title: Quantum dot solar cells publication-title: Physica E – volume: 10 start-page: 789 issue: 2 year: 2014 end-page: 804 article-title: Advanced capabilities of the PYXAID program: Integration schemes, decoherence effects, multiexcitonic states, and field‐matter interaction publication-title: J Chem Theory Comput – volume: 48 start-page: 13115 issue: 17 year: 1993b end-page: 13118 article-title: molecular dynamics for open‐shell transition metals publication-title: Phys Rev B – volume: 96 start-page: 195308 year: 2017 article-title: Ultrafast optical snapshots of hybrid perovskites reveal the origin of multiband electronic transitions publication-title: Phys Rev B – volume: 96 start-page: 134308 issue: 13 year: 2017 article-title: nonadiabatic molecular dynamics investigation on the dynamics of photogenerated spin hole current in Cu‐doped MoS publication-title: Phys Rev B – volume: 353 start-page: 737 issue: 6346 year: 1991 end-page: 740 article-title: A low‐cost, high‐efficiency solar cell based on dye‐sensitized colloidal TiO films publication-title: Nature – volume: 190 start-page: 228 issue: 2–3 year: 2007 end-page: 240 article-title: The on‐the‐fly surface‐hopping program system Newton‐X: Application to simulation of the nonadiabatic photodynamics of benchmark systems publication-title: J Photochem Photobiol A Chem – volume: 115 start-page: 012012 issue: 1 year: 2014 article-title: Phonons and defects in semiconductors and nanostructures: Phonon trapping, phonon scattering and heat flow at heterojunctions publication-title: J Appl Phys – volume: 103 start-page: 226401 issue: 22 year: 2009 article-title: Band gap narrowing of titanium oxide semiconductors by noncompensated anion‐Cation codoping for enhanced visible‐Light photoactivity publication-title: Phys Rev Lett – volume: 132 start-page: 99 issue: 1–2 year: 2000 end-page: 104 article-title: Time‐resolved photoluminescence of particulate TiO photocatalysts suspended in aqueous solutions publication-title: J Photochem Photobiol A Chem – volume: 137 start-page: 22A301 issue: 22 year: 2012 article-title: Perspective: Nonadiabatic dynamics theory publication-title: J Chem Phys – volume: 129 start-page: 054110 issue: 5 year: 2008 article-title: Real‐time, local basis‐set implementation of time‐dependent density functional theory for excited state dynamics simulations publication-title: J Chem Phys – volume: 80 start-page: 235416 issue: 23 year: 2009 article-title: Theoretical study of the molecular and electronic structure of methanol on a TiO (110) surface publication-title: Phys Rev B – volume: 148 start-page: 230901 issue: 23 year: 2018 article-title: Perspective: How to understand electronic friction publication-title: J Chem Phys – volume: 7 start-page: 2100 issue: 11 year: 2016 end-page: 2112 article-title: Recent progress in surface hopping: 2011–2015 publication-title: J Phys Chem Lett – volume: 108 start-page: 1471 issue: 11 year: 2010 end-page: 1479 article-title: Nonadiabatic dynamics by mean‐field and surface‐hopping approaches: Energy conservation considerations publication-title: Mol Phys – volume: 42 start-page: 8947 year: 1990 end-page: 8951 article-title: Phonon scattering and energy relaxation in two‐, one‐, and zero‐dimensional electron gases publication-title: Phys Rev B – volume: 9 start-page: 4959 issue: 11 year: 2013 end-page: 4972 article-title: The PYXAID program for non‐adiabatic molecular dynamics in condensed matter systems publication-title: J Chem Theory Comput – volume: 133 start-page: 7296 issue: 19 year: 2011 end-page: 7299 article-title: MoS nanoparticles grown on graphene: An advanced catalyst for the hydrogen evolution reaction publication-title: J Am Chem Soc – volume: 13 start-page: 3664 issue: 8 year: 2013 end-page: 3670 article-title: Extraordinary sunlight absorption and one nanometer thick photovoltaics using two‐dimensional monolayer materials publication-title: Nano Lett – volume: 134 start-page: 7600 issue: 18 year: 2012 end-page: 7603 article-title: Effect of nature and location of defects on bandgap narrowing in black TiO nanoparticles publication-title: J Am Chem Soc – volume: 93 start-page: 1061 issue: 2 year: 1990 end-page: 1071 article-title: Molecular dynamics with electronic transitions publication-title: J Chem Phys – volume: 13 start-page: 1135 issue: 12 year: 2014 end-page: 1142 article-title: Vertical and in‐plane heterostructures from WS /MoS monolayers publication-title: Nat Mater – volume: 9 start-page: 676 issue: 9 year: 2014 end-page: 681 article-title: Atomically thin p–n junctions with van der Waals heterointerfaces publication-title: Nat Nanotechnol – volume: 6 start-page: 8831 issue: 1 year: 2015 article-title: Ultrafast response of monolayer molybdenum disulfide photodetectors publication-title: Nat Commun – volume: 84 start-page: 155413 issue: 15 year: 2011 article-title: Phonons in single‐layer and few‐layer MoS and WS publication-title: Phys Rev B – volume: 137 start-page: 22A545 issue: 22 year: 2012 article-title: Decoherence‐induced surface hopping publication-title: J Chem Phys – volume: 125 start-page: 7989 issue: 26 year: 2003 end-page: 7997 article-title: Quantum dynamics simulations of interfacial electron transfer in sensitized TiO semiconductors publication-title: J Am Chem Soc – volume: 17 start-page: 6435 issue: 10 year: 2017 end-page: 6442 article-title: Phonon‐assisted ultrafast charge transfer at van der Waals heterostructure interface publication-title: Nano Lett – volume: 312 start-page: 21 issue: 5989 year: 1984 end-page: 27 article-title: Solid‐state perspectives of the photoelectrochemistry of semiconductor electrolyte junctions publication-title: Nature – volume: 80 start-page: 4514 issue: 20 year: 1998 end-page: 4517 article-title: Optical absorption of insulators and the electron–hole interaction: An calculation publication-title: Phys Rev Lett – volume: 96 start-page: 115431 year: 2017 article-title: Improvements in the GW and Bethe–Salpeter‐equation calculations on phosphorene publication-title: Phys Rev B – volume: 121 start-page: 3797 issue: 7 year: 2017 end-page: 3806 article-title: Strong interaction at the perovskite/TiO interface facilitates ultrafast photoinduced charge separation: A nonadiabatic molecular dynamics study publication-title: J Phys Chem C – volume: 73 start-page: 195309 issue: 19 year: 2006 article-title: Interplay between hydrogen bonding and electron solvation on hydrated TiO (110) publication-title: Phys Rev B – volume: 90 start-page: 043005 issue: 4 year: 2002 article-title: Excitations in time‐dependent density‐functional theory publication-title: Phys Rev Lett – volume: 8 start-page: 11147 issue: 11 year: 2014 end-page: 11153 article-title: Ultrafast transient terahertz conductivity of monolayer MoS and WSe grown by chemical vapor deposition publication-title: ACS Nano – volume: 311 start-page: 1436 issue: 5766 year: 2006 end-page: 1440 article-title: Ultrafast interfacial proton‐coupled electron transfer publication-title: Science – volume: 131 start-page: 926 issue: 3 year: 2009 end-page: 927 article-title: Photoassisted overall water splitting in a visible light‐absorbing dye‐sensitized photoelectrochemical cell publication-title: J Am Chem Soc – volume: 1 start-page: 620 issue: 4 year: 2011 end-page: 633 article-title: Nonadiabatic dynamics with trajectory surface hopping method publication-title: WIREs Comput Mol Sci – volume: 52 start-page: 193 issue: 1 year: 2001 end-page: 231 article-title: Spectroscopy and hot electron relaxation dynamics in semiconductor quantum wells and quantum dots publication-title: Annu Rev Phys Chem – volume: 47 start-page: 558 issue: 1 year: 1993a end-page: 561 article-title: molecular dynamics for liquid metals publication-title: Phys Rev B – volume: 42 start-page: 2357 issue: 6 year: 2013 end-page: 2387 article-title: Design and development of photoanodes for water‐splitting dye‐sensitized photoelectrochemical cells publication-title: Chem Soc Rev – volume: 6 start-page: 1624 issue: 9 year: 2015 end-page: 1627 article-title: Anatomy of the photochemical reaction: Excited‐state dynamics reveals the C–H acidity mechanism of methoxy photo‐oxidation on titania publication-title: J Phys Chem Lett – volume: 53 start-page: 3813 issue: 5 year: 1982 end-page: 3818 article-title: Efficiency of hot‐carrier solar energy converters publication-title: J Appl Phys – volume: 55 start-page: 10278 issue: 16 year: 1997 end-page: 10281 article-title: calculation of the quasiparticle spectrum and excitonic effects in Li O publication-title: Phys Rev B – volume: 8 start-page: 12717 issue: 12 year: 2014 end-page: 12724 article-title: Ultrafast charge separation and indirect exciton formation in a MoS –MoSe van der Waals heterostructure publication-title: ACS Nano – volume: 132 start-page: 11914 issue: 34 year: 2010 end-page: 11916 article-title: Tunable photocatalytic selectivity of hollow TiO microspheres composed of anatase polyhedra with exposed {001} facets publication-title: J Am Chem Soc – volume: 115 start-page: 1215 issue: 18 year: 2015 end-page: 1231 article-title: A general method to describe intersystem crossing dynamics in trajectory surface hopping publication-title: Int J Quant Chem – volume: 7 start-page: e1305 issue: 3 year: 2017 article-title: Nonadiabatic charge dynamics in novel solar cell materials publication-title: WIREs Comput Mol Sci – volume: 12 start-page: 466 issue: 2 year: 2016 end-page: 476 article-title: Real‐time TD‐DFT with classical ion dynamics: Methodology and applications publication-title: J Chem Theory Comput – volume: 5 start-page: 1953 issue: 11 year: 2014 end-page: 1957 article-title: Electron–hole recombination time at TiO single‐crystal surfaces: Influence of surface band bending publication-title: J Phys Chem Lett – volume: 96 start-page: 226402 issue: 22 year: 2006 article-title: Quasiparticle self‐consistent theory publication-title: Phys Rev Lett – volume: 129 start-page: 8406 issue: 27 year: 2007 end-page: 8407 article-title: Mesoporous titania spheres with tunable chamber stucture and enhanced photocatalytic activity publication-title: J Am Chem Soc – volume: 44 start-page: 10945 year: 1991 end-page: 10948 article-title: Intrinsic mechanism for the poor luminescence properties of quantum‐box systems publication-title: Phys Rev B – volume: 81 start-page: 2312 issue: 11 year: 1998 end-page: 2315 article-title: Electron–hole excitations in semiconductors and insulators publication-title: Phys Rev Lett – volume: 37 start-page: 1626 issue: 17 year: 2016 end-page: 1649 article-title: Libra: An open‐source “methodology discovery” library for quantum and classical dynamics simulations publication-title: J Comput Chem – volume: 9 start-page: 3485 issue: 12 year: 2018 end-page: 3490 article-title: Superatom molecular orbital as an interfacial charge separation state publication-title: J Phys Chem Lett – volume: 103 start-page: 3120 issue: 16 year: 1999 end-page: 3127 article-title: Charge carrier dynamics of standard TiO catalysts revealed by femtosecond diffuse reflectance spectroscopy publication-title: J Phys Chem B – volume: 55 start-page: 17 year: 2016 end-page: 24 article-title: A comprehensive review on ZnS: From synthesis to an approach on solar cell publication-title: Renew Sustain Energy Rev – volume: 131 start-page: 3152 issue: 9 year: 2009 end-page: 3153 article-title: Synthesis of titania nanosheets with a high percentage of exposed (001) facets and related photocatalytic properties publication-title: J Am Chem Soc – volume: 131 start-page: 4078 issue: 11 year: 2009 end-page: 4083 article-title: Solvothermal synthesis and photoreactivity of anatase TiO nanosheets with dominant {001} facets publication-title: J Am Chem Soc – volume: 127 start-page: 18234 issue: 51 year: 2005 end-page: 18242 article-title: Influence of thermal fluctuations on interfacial electron transfer in functionalized TiO semiconductors publication-title: J Am Chem Soc – volume: 117 start-page: 10974 issue: 21 year: 2013 end-page: 10979 article-title: Optical probe of charge separation at organic/inorganic semiconductor interfaces publication-title: J Phys Chem C – volume: 102 start-page: 036402 issue: 3 year: 2009 article-title: Design of narrow‐gap TiO : A passivated codoping approach for enhanced photoelectrochemical activity publication-title: Phys Rev Lett – volume: 51 start-page: 2727 issue: 11 year: 2012 end-page: 2730 article-title: Rapid charge transport in dye‐sensitized solar cells made from vertically aligned single‐crystal rutile TiO nanowires publication-title: Angew Chem Int Ed – volume: 143 start-page: 064110 issue: 6 year: 2015 article-title: Subspace formulation of time‐dependent density functional theory for large‐scale calculations publication-title: J Chem Phys – volume: 57 start-page: 5320 issue: 19 year: 2018 end-page: 5324 article-title: Experimental identification of ultrafast reverse hole transfer at the interface of the photoexcited methanol/graphitic carbon nitride system publication-title: Angew Chem Int Ed – volume: 61 start-page: 237 issue: 3 year: 1998 end-page: 312 article-title: The GW method publication-title: Rep Prog Phys – volume: 99 start-page: 102109 issue: 10 year: 2011 article-title: Low‐temperature photocarrier dynamics in monolayer MoS publication-title: Appl Phys Lett – volume: 3 start-page: 93 issue: 1 year: 2009 end-page: 99 article-title: Breaking the phonon bottleneck in PbSe and CdSe quantum dots: Time‐domain density functional theory of charge carrier relaxation publication-title: ACS Nano – volume: 10 start-page: 1271 issue: 4 year: 2010 end-page: 1275 article-title: Emerging photoluminescence in monolayer MoS publication-title: Nano Lett – volume: 8 start-page: 1300 issue: 1 year: 2017 article-title: Hot carrier cooling mechanisms in halide perovskites publication-title: Nat Commun – volume: 11 start-page: 12020 issue: 12 year: 2017 end-page: 12026 article-title: Robust stacking‐independent ultrafast charge transfer in MoS /WS bilayers publication-title: ACS Nano – volume: 115 start-page: 21641 issue: 44 year: 2011 end-page: 21651 article-title: Theoretical study of electron–phonon relaxation in PbSe and CdSe quantum dots: Evidence for phonon memory publication-title: J Phys Chem C – volume: 134 start-page: 024102 issue: 2 year: 2011 article-title: Regarding the validity of the time‐dependent Kohn–Sham approach for electron‐nuclear dynamics via trajectory surface hopping publication-title: J Chem Phys – volume: 106 start-page: 138302 issue: 13 year: 2011 article-title: Photocatalytic activity of bulk TiO anatase and rutile single crystals using infrared absorption spectroscopy publication-title: Phys Rev Lett – volume: 95 issue: 16 year: 2005 article-title: Trajectory surface hopping in the time‐dependent Kohn–Sham approach for electron‐nuclear dynamics publication-title: Phys Rev Lett – volume: 122 start-page: 034105 issue: 3 year: 2005 article-title: Calculation of nonadiabatic couplings in density‐functional theory publication-title: J Chem Phys – volume: 97 start-page: 245132 year: 2018 article-title: Revisiting the approach to ‐ and ‐electron oxides publication-title: Phys Rev B – volume: 6 start-page: 8242 year: 2015 article-title: Molecular helices as electron acceptors in high‐performance bulk heterojunction solar cells publication-title: Nat Commun – volume: 97 start-page: 205417 issue: 20 year: 2018 article-title: Phonon‐coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces publication-title: Phys Rev B – volume: 10 start-page: 2103 issue: 5 year: 2014 end-page: 2113 article-title: Quasiparticle level alignment for photocatalytic interfaces publication-title: J Chem Theory Comput – volume: 131 start-page: 15483 issue: 42 year: 2009 end-page: 15491 article-title: nonadiabatic molecular dynamics of wet‐electrons on the TiO surface publication-title: J Am Chem Soc – volume: 328 start-page: 1543 issue: 5985 year: 2010 end-page: 1548 article-title: Hot electron transfer from semiconductor nanocrystals publication-title: Science – volume: 89 start-page: 125427 issue: 12 year: 2014 article-title: Exciton–exciton annihilation in MoSe monolayers publication-title: Phys Rev B – volume: 137 start-page: 8313 issue: 26 year: 2015 end-page: 8320 article-title: Charge transfer excitons at van der Waals interfaces publication-title: J Am Chem Soc – volume: 102 start-page: 046802 year: 2009 article-title: Renormalization of molecular quasiparticle levels at metal–molecule interfaces: Trends across binding regimes publication-title: Phys Rev Lett – volume: 9 start-page: 682 issue: 9 year: 2014 end-page: 686 article-title: Ultrafast charge transfer in atomically thin MoS /WS heterostructures publication-title: Nat Nanotechnol – volume: 75 start-page: 818 issue: 5 year: 1995 end-page: 821 article-title: calculations of the quasiparticle and absorption spectra of clusters: The sodium tetramer publication-title: Phys Rev Lett – volume: 14 start-page: 1314 issue: 7 year: 2013 end-page: 1340 article-title: Trajectory‐based nonadiabatic dynamics with time‐dependent density functional theory publication-title: Chemphyschem – volume: 130 start-page: 5018 issue: 15 year: 2008 end-page: 5019 article-title: The electronic origin of the visible‐light absorption properties of C‐, N‐ and S‐doped TiO nanomaterials publication-title: J Am Chem Soc – volume: 80 start-page: 4510 issue: 20 year: 1998 end-page: 4513 article-title: calculation of excitonic effects in the optical spectra of semiconductors publication-title: Phys Rev Lett – volume: 136 start-page: 8839 issue: 25 year: 2014 end-page: 8842 article-title: Enhanced photocatalytic CO ‐reduction activity of anatase TiO by coexposed {001} and {101} facets publication-title: J Am Chem Soc – volume: 51 start-page: 13281 year: 1995 end-page: 13293 article-title: Reduced electron–phonon relaxation rates in quantum‐box systems: Theoretical analysis publication-title: Phys Rev B – volume: 52 start-page: 997 issue: 12 year: 1984 end-page: 1000 article-title: Density‐functional theory for time‐dependent systems publication-title: Phys Rev Lett – volume: 134 start-page: 2508 issue: 5 year: 2012 end-page: 2511 article-title: Mn‐doped quantum dot sensitized solar cells: A strategy to boost efficiency over 5% publication-title: J Am Chem Soc – volume: 91 start-page: 802 issue: 256 year: 2003 article-title: Image states and excitons at insulator surfaces with negative electron affinity publication-title: Phys Rev Lett – volume: 85 start-page: 085201 year: 2012 article-title: Extracting versus effective band structure from supercell calculations on alloys and impurities publication-title: Phys Rev B – volume: 101 start-page: 4265 issue: 21 year: 1997 end-page: 4275 article-title: Charge carrier dynamics at TiO particles: Reactivity of free and trapped holes publication-title: J Phys Chem B – volume: 110 start-page: 6873 issue: 11 year: 2010 end-page: 6890 article-title: Semiconductor quantum dots and quantum dot arrays and applications of multiple exciton generation to third‐generation photovoltaic solar cells publication-title: Chem Rev – volume: 74 start-page: 601 year: 2002 end-page: 659 article-title: Electronic excitations: Density‐functional versus many‐body Green's‐function approaches publication-title: Rev Mod Phys – volume: 97 start-page: 572 year: 2018 end-page: 577 article-title: New class of lead free perovskite material for low‐cost solar cell application publication-title: Mater Res Bull – volume: 8 start-page: 1657 issue: 7 year: 2017 end-page: 1663 article-title: Evidence for electron–hole pair excitation in the associative desorption of H and D from Au(111) publication-title: J Phys Chem Lett – volume: 98 start-page: 023001 issue: 2 year: 2007 article-title: Trajectory surface hopping within linear response time‐dependent density‐functional theory publication-title: Phys Rev Lett – volume: 293 start-page: 269 issue: 5528 year: 2001 end-page: 271 article-title: Visible‐light photocatalysis in nitrogen‐doped titanium oxides publication-title: Science – start-page: 527 year: 2018 end-page: 566 – volume: 133 start-page: 5202 issue: 14 year: 2011 end-page: 5205 article-title: Water splitting on composite plasmonic‐metal/semiconductor photoelectrodes: Evidence for selective plasmon‐induced formation of charge carriers near the semiconductor surface publication-title: J Am Chem Soc – volume: 111 start-page: 4871 issue: 12 year: 2007 end-page: 4878 article-title: time‐domain study of phonon‐assisted relaxation of charge carriers in a PbSe quantum dot time‐domain study of phonon‐assisted relaxation of charge carriers in a PbSe quantum dot publication-title: J Phys Chem C – volume: 2 start-page: 0109 issue: 3 year: 2018 article-title: Nuclear quantum effects enter the mainstream publication-title: Nat Rev Chem – volume: 103 start-page: 10137 issue: 23 year: 1995 end-page: 10145 article-title: Molecular dynamics with electronic frictions publication-title: J Chem Phys – volume: 118 start-page: 2987 issue: 6 year: 2014 end-page: 2991 article-title: Charge transport and separation dynamics at the C /GaAs(001) interface publication-title: J Phys Chem C – volume: 11 start-page: 1360 issue: 4 year: 2015 end-page: 1374 article-title: An on‐the‐fly surface‐hopping program JADE for nonadiabatic molecular dynamics of polyatomic systems: Implementation and applications publication-title: J Chem Theory Comput – volume: 120 start-page: 144305 issue: 14 year: 2016 article-title: Magnetism in molybdenum disulphide monolayer with sulfur substituted by 3 transition metals publication-title: J Appl Phys – volume: 29 start-page: 2466 issue: 6 year: 2017 end-page: 2473 article-title: Charge separation and recombination in two‐dimensional MoS /WS : Time‐domain modeling publication-title: Chem Mater – volume: 4 start-page: 2695 issue: 5 year: 2010 end-page: 2700 article-title: Anomalous lattice vibrations of single‐ and few‐layer MoS publication-title: ACS Nano – volume: 138 start-page: 13740 issue: 41 year: 2016 end-page: 13749 article-title: Ultrafast dynamics of photongenerated holes at a CH OH/TiO rutile interface publication-title: J Am Chem Soc – volume: 17 start-page: 31371 issue: 47 year: 2015 end-page: 31396 article-title: Real‐space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems publication-title: Phys Chem Chem Phys – volume: 28 start-page: 1950 issue: 10 year: 2016 end-page: 1956 article-title: Observation of strong interlayer coupling in MoS /WS heterostructures publication-title: Adv Mater – ident: e_1_2_12_76_1 doi: 10.1021/ja211224s – ident: e_1_2_12_119_1 doi: 10.1103/PhysRevB.51.13281 – ident: e_1_2_12_100_1 doi: 10.1038/312021a0 – ident: e_1_2_12_145_1 doi: 10.1103/PhysRevLett.106.138302 – ident: e_1_2_12_86_1 doi: 10.1021/acs.jpclett.5b00429 – ident: e_1_2_12_110_1 doi: 10.1021/ja0346330 – ident: e_1_2_12_33_1 doi: 10.1063/1.469915 – ident: e_1_2_12_133_1 doi: 10.1002/adma.201504631 – ident: e_1_2_12_61_1 doi: 10.1103/PhysRevLett.52.997 – ident: e_1_2_12_153_1 doi: 10.1103/PhysRevB.84.155413 – ident: e_1_2_12_79_1 doi: 10.1021/ja302846n – ident: e_1_2_12_130_1 doi: 10.1038/nmat4091 – ident: e_1_2_12_35_1 doi: 10.1002/9783527808175.ch19 – ident: e_1_2_12_115_1 doi: 10.1021/acsenergylett.7b00862 – ident: e_1_2_12_16_1 doi: 10.1103/RevModPhys.74.601 – ident: e_1_2_12_89_1 doi: 10.1021/jp809596q – ident: e_1_2_12_15_1 doi: 10.1088/0034-4885/61/3/002 – ident: e_1_2_12_18_1 doi: 10.1103/PhysRevLett.102.046802 – ident: e_1_2_12_5_1 doi: 10.1038/353737a0 – ident: e_1_2_12_83_1 doi: 10.1021/jacs.6b08725 – ident: e_1_2_12_105_1 doi: 10.1021/jp206594e – ident: e_1_2_12_68_1 doi: 10.1021/ja711023z – ident: e_1_2_12_114_1 doi: 10.1103/PhysRevB.96.195308 – ident: e_1_2_12_54_1 doi: 10.1103/PhysRevLett.95.163001 – ident: e_1_2_12_51_1 doi: 10.1021/ct501106d – ident: e_1_2_12_34_1 doi: 10.1038/s41570-017-0109 – ident: e_1_2_12_131_1 doi: 10.1021/acs.nanolett.7b01304 – ident: e_1_2_12_84_1 doi: 10.1021/ja906599b – ident: e_1_2_12_146_1 doi: 10.1063/1.4754831 – ident: e_1_2_12_156_1 doi: 10.1063/1.4928510 – ident: e_1_2_12_78_1 doi: 10.1021/ja903781h – ident: e_1_2_12_104_1 doi: 10.1021/nn800674n – ident: e_1_2_12_21_1 doi: 10.1103/PhysRevLett.80.4510 – ident: e_1_2_12_67_1 – ident: e_1_2_12_28_1 doi: 10.1103/PhysRevLett.76.1212 – ident: e_1_2_12_143_1 doi: 10.1021/jp984162h – ident: e_1_2_12_137_1 doi: 10.1103/PhysRevLett.96.026103 – ident: e_1_2_12_38_1 doi: 10.1002/cphc.201200941 – ident: e_1_2_12_90_1 doi: 10.1021/cr1001595 – ident: e_1_2_12_116_1 doi: 10.1038/s41467-017-01360-3 – ident: e_1_2_12_50_1 doi: 10.1016/j.jphotochem.2006.12.008 – ident: e_1_2_12_6_1 doi: 10.1016/j.rser.2015.10.120 – ident: e_1_2_12_157_1 doi: 10.1021/acsenergylett.8b01226 – ident: e_1_2_12_127_1 doi: 10.1038/nnano.2014.150 – ident: e_1_2_12_27_1 doi: 10.1103/PhysRevLett.90.043005 – ident: e_1_2_12_32_1 doi: 10.1063/1.5035412 – ident: e_1_2_12_101_1 doi: 10.1021/ja055185u – ident: e_1_2_12_111_1 doi: 10.1038/ncomms9242 – ident: e_1_2_12_3_1 doi: 10.1038/238037a0 – ident: e_1_2_12_152_1 doi: 10.1103/PhysRevLett.100.156404 – ident: e_1_2_12_154_1 doi: 10.1063/1.4766449 – ident: e_1_2_12_95_1 doi: 10.1103/PhysRevB.80.235416 – ident: e_1_2_12_55_1 doi: 10.1063/1.3526297 – ident: e_1_2_12_64_1 doi: 10.1063/1.4757100 – ident: e_1_2_12_129_1 doi: 10.1103/PhysRevB.97.205417 – ident: e_1_2_12_69_1 doi: 10.1002/anie.201108076 – ident: e_1_2_12_70_1 doi: 10.1021/ja8092373 – ident: e_1_2_12_87_1 doi: 10.1126/science.1109366 – ident: e_1_2_12_13_1 doi: 10.1038/ncomms9831 – ident: e_1_2_12_20_1 doi: 10.1103/PhysRevB.55.10278 – ident: e_1_2_12_23_1 doi: 10.1103/PhysRevB.96.115431 – ident: e_1_2_12_81_1 doi: 10.1021/ja809108y – ident: e_1_2_12_80_1 doi: 10.1021/ja808790p – ident: e_1_2_12_98_1 doi: 10.1063/1.331124 – ident: e_1_2_12_62_1 doi: 10.1063/1.1834562 – ident: e_1_2_12_135_1 doi: 10.1021/acs.nanolett.7b03933 – ident: e_1_2_12_49_1 doi: 10.1021/ct400934c – ident: e_1_2_12_44_1 doi: 10.1039/C5CP00351B – ident: e_1_2_12_155_1 doi: 10.1002/qua.24891 – ident: e_1_2_12_144_1 doi: 10.1021/jz500770c – ident: e_1_2_12_48_1 doi: 10.1021/ct400641n – ident: e_1_2_12_42_1 doi: 10.1063/1.459170 – ident: e_1_2_12_60_1 doi: 10.1103/PhysRevB.49.14251 – ident: e_1_2_12_4_1 doi: 10.1038/nnano.2014.167 – ident: e_1_2_12_12_1 doi: 10.1021/nn504760x – ident: e_1_2_12_45_1 doi: 10.1021/acs.jctc.5b00969 – ident: e_1_2_12_107_1 doi: 10.1021/acs.chemmater.6b03727 – ident: e_1_2_12_77_1 doi: 10.1039/C2CS35246J – ident: e_1_2_12_74_1 doi: 10.1021/ja064164c – ident: e_1_2_12_132_1 doi: 10.1039/c3nr06906k – ident: e_1_2_12_140_1 doi: 10.1103/PhysRevLett.103.226401 – ident: e_1_2_12_103_1 doi: 10.1021/jp0669052 – ident: e_1_2_12_56_1 doi: 10.1002/wcms.1305 – ident: e_1_2_12_148_1 doi: 10.1103/PhysRev.134.A471 – ident: e_1_2_12_19_1 doi: 10.1103/PhysRevLett.96.226402 – ident: e_1_2_12_113_1 doi: 10.1126/science.1155866 – ident: e_1_2_12_134_1 doi: 10.1038/ncomms11504 – ident: e_1_2_12_118_1 doi: 10.1021/cr900289f – ident: e_1_2_12_121_1 doi: 10.1103/PhysRevB.42.8947 – ident: e_1_2_12_122_1 doi: 10.1103/PhysRevB.46.15574 – ident: e_1_2_12_128_1 doi: 10.1021/jacs.5b03141 – ident: e_1_2_12_147_1 doi: 10.1063/1.4838059 – ident: e_1_2_12_37_1 doi: 10.1063/1.4757762 – ident: e_1_2_12_91_1 doi: 10.1103/PhysRevB.73.195309 – ident: e_1_2_12_158_1 doi: 10.1088/1361-648X/aae864 – ident: e_1_2_12_63_1 doi: 10.1063/1.467455 – ident: e_1_2_12_57_1 – ident: e_1_2_12_24_1 doi: 10.1103/PhysRevB.97.245132 – ident: e_1_2_12_58_1 doi: 10.1103/PhysRevB.47.558 – ident: e_1_2_12_43_1 doi: 10.1080/00268971003720314 – ident: e_1_2_12_66_1 doi: 10.1103/PhysRevB.85.085201 – ident: e_1_2_12_75_1 doi: 10.1021/ja3012676 – ident: e_1_2_12_11_1 doi: 10.1021/nn303973r – ident: e_1_2_12_94_1 doi: 10.1021/ct500087v – ident: e_1_2_12_9_1 doi: 10.1063/1.3636402 – ident: e_1_2_12_139_1 doi: 10.1103/PhysRevLett.102.036402 – ident: e_1_2_12_96_1 doi: 10.1021/acs.jpclett.8b00938 – ident: e_1_2_12_93_1 doi: 10.1021/ja4036994 – ident: e_1_2_12_41_1 doi: 10.1002/wcms.64 – ident: e_1_2_12_22_1 doi: 10.1103/PhysRevLett.80.4514 – ident: e_1_2_12_125_1 doi: 10.1021/nl903868w – ident: e_1_2_12_47_1 doi: 10.1002/jcc.24367 – ident: e_1_2_12_72_1 doi: 10.1021/ja072191c – ident: e_1_2_12_126_1 doi: 10.1021/acsnano.7b04541 – ident: e_1_2_12_88_1 doi: 10.1021/cr050173c – ident: e_1_2_12_7_1 doi: 10.1016/j.materresbull.2017.09.054 – ident: e_1_2_12_26_1 doi: 10.1103/PhysRevLett.81.2312 – ident: e_1_2_12_97_1 doi: 10.1016/S1386-9477(02)00374-0 – ident: e_1_2_12_108_1 doi: 10.1021/acs.jpcc.6b12921 – ident: e_1_2_12_8_1 doi: 10.1021/nn5034746 – volume: 91 start-page: 802 issue: 256 year: 2003 ident: e_1_2_12_17_1 article-title: Image states and excitons at insulator surfaces with negative electron affinity publication-title: Phys Rev Lett – ident: e_1_2_12_99_1 doi: 10.1126/science.1185509 – ident: e_1_2_12_109_1 doi: 10.1021/jp4029408 – ident: e_1_2_12_136_1 doi: 10.1126/science.1061051 – ident: e_1_2_12_82_1 doi: 10.1021/ja5044787 – ident: e_1_2_12_117_1 doi: 10.1146/annurev.physchem.52.1.193 – ident: e_1_2_12_40_1 doi: 10.1021/acs.jpclett.6b00710 – ident: e_1_2_12_39_1 doi: 10.1039/a801824c – ident: e_1_2_12_46_1 doi: 10.1063/1.2960628 – ident: e_1_2_12_59_1 doi: 10.1103/PhysRevB.48.13115 – ident: e_1_2_12_10_1 doi: 10.1103/PhysRevB.89.125427 – ident: e_1_2_12_120_1 doi: 10.1103/PhysRevB.44.10945 – ident: e_1_2_12_53_1 doi: 10.1103/PhysRevLett.98.023001 – ident: e_1_2_12_142_1 doi: 10.1016/S1010-6030(00)00204-5 – ident: e_1_2_12_2_1 doi: 10.1021/nl401544y – ident: e_1_2_12_25_1 doi: 10.1103/PhysRevLett.75.818 – ident: e_1_2_12_30_1 doi: 10.1021/acs.jpclett.7b00265 – ident: e_1_2_12_71_1 doi: 10.1021/ja200086g – ident: e_1_2_12_29_1 doi: 10.1021/jz401955r – ident: e_1_2_12_138_1 doi: 10.1021/ja312205c – ident: e_1_2_12_151_1 doi: 10.1063/1.4964797 – ident: e_1_2_12_92_1 doi: 10.1126/science.1122190 – ident: e_1_2_12_65_1 doi: 10.1021/acs.nanolett.7b03429 – ident: e_1_2_12_31_1 doi: 10.1039/C6CS00078A – ident: e_1_2_12_73_1 doi: 10.1021/ja105283s – ident: e_1_2_12_112_1 doi: 10.1021/acs.jpclett.8b01302 – ident: e_1_2_12_14_1 doi: 10.1021/nn505736z – ident: e_1_2_12_52_1 doi: 10.1039/C8CP03841D – ident: e_1_2_12_36_1 doi: 10.1016/j.cplett.2016.12.069 – ident: e_1_2_12_124_1 doi: 10.1021/ja201269b – ident: e_1_2_12_106_1 doi: 10.1021/jp412180t – ident: e_1_2_12_141_1 doi: 10.1021/jp9639915 – ident: e_1_2_12_85_1 doi: 10.1002/anie.201713102 – ident: e_1_2_12_149_1 doi: 10.1146/annurev-matsci-062910-100445 – ident: e_1_2_12_150_1 doi: 10.1103/PhysRevB.96.134308 – ident: e_1_2_12_123_1 doi: 10.1021/nn1003937 – ident: e_1_2_12_102_1 doi: 10.1021/cr3004899
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Snippet	The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy conversion. Yet...
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SubjectTerms	Charge transfer Computer applications Computer simulation Condensed matter physics Coupling (molecular) Current carriers Defects Density functional theory Dynamics Electronic structure Energy conversion excited carrier dynamics Hefei‐NAMD Investigations Materials science Materials technology Mechanics Methods Molecular dynamics Molecular structure Momentum nonadiabatic molecular dynamics Optoelectronics real‐time time‐dependent density functional theory Recombination Solar energy Solar energy conversion Spin dynamics Statistical mechanics Switches Time dependence
Title	Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
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