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
相关论文
共 50 条
  • [1] First-principles time-dependent quantum transport theory
    Zhang, Yu
    Chen, Shuguang
    Chen, GuanHua
    [J]. PHYSICAL REVIEW B, 2013, 87 (08)
  • [2] Algorithm advances and applications of time-dependent first-principles simulations for ultrafast dynamics
    Liu, Wen-Hao
    Wang, Zhi
    Chen, Zhang-Hui
    Luo, Jun-Wei
    Li, Shu-Shen
    Wang, Lin-Wang
    [J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2022, 12 (03)
  • [3] Electron transmission through bilayer graphene: A time-dependent first-principles study
    Miyauchi, Hironari
    Ueda, Yoshihiro
    Suzuki, Yasumitsu
    Watanabe, Kazuyuki
    [J]. PHYSICAL REVIEW B, 2017, 95 (12)
  • [4] First-principles model of time-dependent variations in transmission through a fluctuating scattering environment
    Yeh, Jen-Hao
    Antonsen, Thomas M.
    Ott, Edward
    Anlage, Steven M.
    [J]. PHYSICAL REVIEW E, 2012, 85 (01):
  • [5] Time-Dependent Magnons from First Principles
    Tancogne-Dejean, N.
    Eich, F. G.
    Rubio, A.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (02) : 1007 - 1017
  • [6] First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory
    Sato, Shunsuke A.
    Huebener, Hannes
    Rubio, Angel
    De Giovannini, Umberto
    [J]. EUROPEAN PHYSICAL JOURNAL B, 2018, 91 (06):
  • [7] First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory
    Shunsuke A. Sato
    Hannes Hübener
    Angel Rubio
    Umberto De Giovannini
    [J]. The European Physical Journal B, 2018, 91
  • [8] First-Principles Approaches for Strongly Correlated Materials: A Theoretical Chemistry Perspective
    Jiang, Hong
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2015, 115 (11) : 722 - 730
  • [9] First-principles time-dependent density-functional theory study of functionalized benzo[b]thiophenes
    Vitale, V
    Della Sala, F
    Cingolani, R
    [J]. 8TH CONFERENCE ON OPTICS OF EXCITONS IN CONFINED SYSTEMS (OECS-8), 2004, : 555 - 559
  • [10] First-principles X-ray absorption dose calculation for time-dependent mass and optical density
    Berejnov, Viatcheslav
    Rubinstein, Boris
    Melo, Lis G. A.
    Hitchcock, Adam P.
    [J]. JOURNAL OF SYNCHROTRON RADIATION, 2018, 25 : 833 - 847
12345