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Title: Time-dependent first-principles approaches to PV materials

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.
Authors:
 [1]
  1. Nanosystem Research Institute, AIST, Central 2, 1-1-1, Umezono, Tsukuba, 305-8568 (Japan)
Publication Date:
OSTI Identifier:
22261739
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1568; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CRYSTALS; DENSITY FUNCTIONAL METHOD; DIPOLE MOMENTS; EXCITATION; PHOTOVOLTAIC EFFECT; SIMULATION; TIME DEPENDENCE