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...

Full description

Saved in:
Bibliographic Details
Published in:Wiley interdisciplinary reviews. Computational molecular science Vol. 9; no. 6; pp. e1411 - n/a
Main Authors: Zheng, Qijing, Chu, Weibin, Zhao, Chuanyu, Zhang, Lili, Guo, Hongli, Wang, Yanan, Jiang, Xiang, Zhao, Jin
Format: Journal Article
Language:English
Published: Hoboken, USA Wiley Periodicals, Inc 01.11.2019
Wiley Subscription Services, Inc
Subjects:
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
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
Bibliography: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
ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.1411