Vibronic couplings in C60 derivatives for organic photovoltaics

被引：2
|
作者：
Iwahara, Naoya [1 ]
Sato, Tohru [1 ,2 ]
Tanaka, Kazuyoshi [1 ]
Kaji, Hironori [3 ]
机构：
[1] Kyoto Univ, Grad Sch Engn, Dept Mol Engn, Nishikyo Ku, Kyoto 6158510, Japan
[2] Kyoto Univ, Unit Elements Strategy Initiat Catalysts & Batter, Nishikyo Ku, Kyoto 6158510, Japan
[3] Kyoto Univ, Inst Chem Res, Kyoto 6110011, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2013年 / 590卷
关键词：
ELECTRON-TRANSFER; DENSITY ANALYSIS; CELLS;
D O I：
10.1016/j.cplett.2013.10.083
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Vibronic coupling constants (VCCs) and reorganisation energies of C-60 derivative anions including [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM) are evaluated. The results are analysed in terms of the vibronic coupling density. As long as the electronic state is conserved, the VCCs are similar to those in C-60(-). The VCCs are large when (1) the distribution of LUMO is large around the substituent or (2) the structure of the orbital is significantly changed by the symmetry lowering, which would be unsuitable for an organic photovoltaic material from the viewpoint of vibronic couplings. (C) 2013 Elsevier B. V. All rights reserved.
引用
收藏
页码：169 / 174
页数：6
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