Search Results - "ELECTRONIC-PROPERTIES"

Unlocking the narrow bandgap investigations of perovskite JHgF3 (J = Li, Na, and Rb) materials: Computational predictions for optoelectronic devices by Shahzad, Muhammad Khuram, Hussain, Shoukat, Kumar, Abhinav, Rekha, M.M., Pattanayak, Binayak, Jayabalan, Karthikeyan, Pandey, Vivek Kumar, Oza, Ankit D., Tirth, Vineet, Hussien, Mohamed, Sfina, N.

“…In the current day, light control has become a significant issue that perovskite materials can help with. The physical properties of halide perovskite JHgF3…”
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Computational insights of double perovskite X2CaCdH6 (X = Rb and Cs) hydride materials for hydrogen storage applications: A DFT analysis by Azeem, Waqar, Hussain, Shoukat, Shahzad, Muhammad Khuram, Azad, Fahad, Khan, Gul, Tirth, Vineet, Alqahtani, Hassan, Algahtani, Ali, Al-Mughanam, Tawfiq, Wong, Yew Hoong

“…Perovskite materials play a backbone role in materials science to investigate various applications including photocatalytic, photovoltaic, and hydrogen…”
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Tunnelling spectroscopy of Andreev states in graphene by Bretheau, Landry, Wang, Joel I-Jan, Pisoni, Riccardo, Watanabe, Kenji, Taniguchi, Takashi, Jarillo-Herrero, Pablo

“…Van der Waals heterostructures provide a tunable platform for probing the Andreev bound states responsible for proximity-induced superconductivity, helping to…”
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DFT insights into the stoichiometric (001), (011) and (111) thin film surfaces of Ba2NaIO6 by Alqorashi, Afaf Khadr, Almalki, Wafa Mohammed, Ullah, Sami, Algethami, Norah, Khan, Firoz, Laref, Amel

“…In this work, first-principles DFT calculations were performed to investigate the geometric, electronic, and magnetic properties of double perovskite Ba2NaIO6…”
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Strain fields in twisted bilayer graphene by Kazmierczak, Nathanael P., Van Winkle, Madeline, Ophus, Colin, Bustillo, Karen C., Carr, Stephen, Brown, Hamish G., Ciston, Jim, Taniguchi, Takashi, Watanabe, Kenji, Bediako, D. Kwabena

“…Van der Waals heteroepitaxy allows deterministic control over lattice mismatch or azimuthal orientation between atomic layers to produce long-wavelength…”
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Combined experimental and quantum computational studies on 5-Fluorouracil salicylic acid cocrystal: Assessment on anti-breast cancer potential through docking simulation by Karuppasamy, Jayapriyanga, Zochedh, Azar, Al-Asbahi, Bandar Ali, Kumar, Yedluri Anil, Shunmuganarayanan, Athimoolam, Sultan, Asath Bahadur

“…•5FUSA was synthesized and characterized thru XRD, FTIR and UV spectroscopy.•FMO, MEP, Mulliken, Fukui, Thermodynamics and NBO were analysed via…”
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First-principles investigations for the hydrogen storage properties of XVH3 (X=Na, K, Rb, Cs) perovskite type hydrides by Xu, Nanlin, Chen, Yan, Chen, Shanjun, Zhang, Weibin, Li, Song, Song, Ruijie, Zhang, Jingyi

“…The structural, mechanical, electronic, kinetic, thermodynamic, optical and hydrogen storage properties of new perovskite hydrides XVH3 (X = Na, K, Rb, Cs)…”
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Investigation of the effect of oxygen vacancies on the electronic properties of lizardite by Pecinatto, H., Ghosh, Angsula, Mota, Cícero, Frota, C.A., Gusmão, M.S.S., Frota, H.O.

“…Doping and chemical substitutions of clay minerals have been very successful recently in the design of new novel materials. The serpentine mineral, lizardite…”
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Strong correlations and orbital texture in single-layer 1T-TaSe2 by Chen, Yi, Ruan, Wei, Wu, Meng, Tang, Shujie, Ryu, Hyejin, Tsai, Hsin-Zon, Lee, Ryan L., Kahn, Salman, Liou, Franklin, Jia, Caihong, Albertini, Oliver R., Xiong, Hongyu, Jia, Tao, Liu, Zhi, Sobota, Jonathan A., Liu, Amy Y., Moore, Joel E., Shen, Zhi-Xun, Louie, Steven G., Mo, Sung-Kwan, Crommie, Michael F.

“…Strong electron correlation can induce Mott insulating behaviour and produce intriguing states of matter such as unconventional superconductivity and quantum…”
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Strong electron–phonon coupling in magic-angle twisted bilayer graphene by Chen, Cheng, Nuckolls, Kevin P., Ding, Shuhan, Miao, Wangqian, Wong, Dillon, Oh, Myungchul, Lee, Ryan L., He, Shanmei, Peng, Cheng, Pei, Ding, Li, Yiwei, Hao, Chenyue, Yan, Haoran, Xiao, Hanbo, Gao, Han, Li, Qiao, Zhang, Shihao, Liu, Jianpeng, He, Lin, Watanabe, Kenji, Taniguchi, Takashi, Jozwiak, Chris, Bostwick, Aaron, Rotenberg, Eli, Li, Chu, Han, Xu, Pan, Ding, Liu, Zhongkai, Dai, Xi, Liu, Chaoxing, Bernevig, B. Andrei, Wang, Yao, Yazdani, Ali, Chen, Yulin

“…The unusual properties of superconductivity in magic-angle twisted bilayer graphene (MATBG) have sparked considerable research interest 1 , 2 , 3 , 4 , 5 , 6 ,…”
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Structural and electronic properties of ZnO: A first-principles density-functional theory study within LDA(GGA) and LDA(GGA)+U methods by Jafarova, V.N., Orudzhev, G.S.

“…In this article, the structural and electronic properties of bulk ZnO have been studied using the plane-wave-based pseudopotential density functional theory…”
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Structural and optoelectronic properties of LiYP (Y = Ca, Mg, and Zn) half-Heusler alloy under pressure: A DFT study by Miri, Mohammed, Ziat, Younes, Belkhanchi, Hamza, Zarhri, Zakaryaa, Ait El Kadi, Youssef

“…By adjusting the lattice geometry through pressure engineering, it is possible to further enhance and customize various properties of materials even at zero…”
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A DFT study of the electronic, optical, and mechanical properties of a recently synthesized monolayer fullerene network by Tromer, Raphael M., Ribeiro, Luiz A., Galvão, Douglas S.

“…Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C60 molecules (named qHPC60) was recently synthesized. Here, we used GGA-PBE based DFT…”
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Disclosing the nature of vacancy defects in α-Ag2WO4 by Assis, M., Castro, M.S., Aldao, C.M., Buono, C., Ortega, P.P., Teodoro, M.D., Andrés, J., Gouveia, A.F., Simões, A.Z., Longo, E., Macchi, C.E., Somoza, A., Moura, F., Ponce, M.A.

“…•Alteration of α-Ag2WO4 defects as a function of temperature.•Photoluminescence spectroscopy as a tool to evaluate oxygen vacancies.•Impedance spectroscopy and…”
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Strain and electric field tuning of semi-metallic character WCrCO2MXenes with dual narrow band gap by Bafekry, A, Akgenc, B, Ghergherehchi, M, Peeters, F M

“…Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2monolayers and the…”
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Atomically precise graphene nanoribbon heterojunctions from a single molecular precursor by Nguyen, Giang D., Tsai, Hsin-Zon, Omrani, Arash A., Marangoni, Tomas, Wu, Meng, Rizzo, Daniel J., Rodgers, Griffin F., Cloke, Ryan R., Durr, Rebecca A., Sakai, Yuki, Liou, Franklin, Aikawa, Andrew S., Chelikowsky, James R., Louie, Steven G., Fischer, Felix R., Crommie, Michael F.

“…The rational bottom-up synthesis of atomically defined graphene nanoribbon (GNR) heterojunctions represents an enabling technology for the design of nanoscale…”
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Effect of strontium doping on structural, electronic, and optical properties of Cu2O by comparative analysis of DFT and experimental studies by Tahir Malik, Muhammad Kamran, Fakhr-e-Alam, M., Ullah, Farman, Ramay, Shahid M., Saleem, Murtaza

“…This study explores the effects of strontium doping on the electronic, structural, and optical properties of Cu2O thin films using a hybrid approach. Density…”
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A2B′B″O6 perovskites: A review by Vasala, Sami, Karppinen, Maarit

“…The B-site substituted perovskite oxides A2B′B″O6 have in the recent decades gained an increasing amount of interest due to their various interesting…”
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Redox-active ligands: Recent advances towards their incorporation into coordination polymers and metal-organic frameworks by Ding, Bowen, Solomon, Marcello B., Leong, Chanel F., D'Alessandro, Deanna M.

“…•Developments in coordination polymers (CPs) and metal–organic frameworks (MOFs).•Electroactive CPs and MOFs possess unique redox-state dependent…”
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First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides by Xu, Nanlin, Chen, Yan, Chen, Shanjun, Li, Song, Zhang, Weibin

“…The perovskite-type hydride compounds are potential candidate materials in the field of hydrogen storage. This paper presents a systematical study of XTiH3…”
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