Time-Dependent First-Principles Approaches to PV Materials

被引：0
|
作者：
Miyamoto, Yoshiyuki [1 ]
机构：
[1] AIST, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan
来源：
SOLAR CHEMICAL ENERGY STORAGE (SOLCHES) | 2013年 / 1568卷
关键词：
time-dependent density functional theory; dipole moment; carrier splitting; photo-excitation;
D O I：
10.1063/1.4848088
中图分类号：
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号：
0807 ; 0820 ;
摘要：
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.
引用
收藏
页码：40 / 42
页数：3
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