Time-dependent first-principles approaches to PV materials
Journal Article
·
· AIP Conference Proceedings
- Nanosystem Research Institute, AIST, Central 2, 1-1-1, Umezono, Tsukuba, 305-8568 (Japan)
Computational scheme for designing photovoltaic (PV) materials is presented. First-principles electron dynamics of photo-excitation and subsequent electron-hole splitting is performed based on the time-dependent density functional theory. Photo-induced enhancement of dipole moment was observed in a polar crystal and a donor-acceptor molecular pair. These experiences will pave a way to design PV material from first-principles simulations.
- OSTI ID:
- 22261739
- Journal Information:
- AIP Conference Proceedings, Vol. 1568, Issue 1; Conference: International workshop on solar-chemical energy storage (SolChES), Sendai (Japan), 23-28 Jul 2012; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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