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

页码：40 / 42

页数：3

共 50 条

[21] The time-dependent one-zone hadronic model First principles
Dimitrakoudis, S.
Mastichiadis, A.
Protheroe, R. J.
Reimer, A.
[J]. ASTRONOMY & ASTROPHYSICS, 2012, 546
[22] Energetics and dynamics of laser-assisted field emission from silicene nanoribbons: Time-dependent first-principles study
Higuchi, Taishi
Hu, Chunping
Watanabe, Kazuyuki
[J]. e-Journal of Surface Science and Nanotechnology, 2015, 13 : 115 - 120
[23] Mechanism of Electron Excitation and Emission from a Nanoribbon under Pulsed Laser Irradiation: Time-Dependent First-Principles Study
Miyauchi, Shota
Watanabe, Kazuyuki
[J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2017, 86 (03)
[24] Energetics and Dynamics of Laser-Assisted Field Emission from Silicene Nanoribbons: Time-Dependent First-Principles Study
Higuchi, Taishi
Hu, Chunping
Watanabe, Kazuyuki
[J]. E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY, 2015, 13 : 115 - 120
[25] Energetics and dynamics of laser-assisted field emission from silicene nanoribbons: Time-dependent first-principles study
Department of Physics, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku, Tokyo
162-8601, Japan
[J]. e-J. Surf. Sci. Nanotechnol., (115-120):
[26] First-principles modeling of relaxation and dephasing in molecular systems: Time-dependent density functional theory for open quantum systtems
Aspuru-Guzik, Alan
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
[27] First-principles approaches for improved heterogeneous catalysis
Mavrikakis, Manos
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237 : 808 - 808
[28] Time-dependent first-principles study of optical response of BaTiO3 quantum dots coupled with silver nanowires
Han, Bo-Xun
Zhang, Hong
[J]. CHINESE PHYSICS B, 2019, 28 (06)
[29] Time-dependent first-principles study of optical response of BaTiO3 quantum dots coupled with silver nanowires
韩博逊
张红
[J]. Chinese Physics B, 2019, 28 (06) : 366 - 371
[30] First-principles calculations for topological quantum materials
Jiewen Xiao
Binghai Yan
[J]. Nature Reviews Physics, 2021, 3 : 283 - 297

← 1 2 3 4 5 →