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Charge and Energy Transfer in the Metal-free Indoline Dyes for Dye-sensitized Solar Cells
Li-ying Diao1, Wen-xiang Gu2, Yue-hui Chen1, Feng-cai Ma*1
1.Department of Physics, Liaoning University, Shenyang 110036, China;2.Department of Applied Chemistry, South China Agricultural University, Guangzhou 510642, China
Abstract:
Metal-free indoline dyes for dye-sensitized solar cells were studied by employing quantum chemistry methods. Comparative study of the properties of both ground and excited states of metal-free indoline dyes for dye- sensitized solar cells revealed: (i) as the number of rhodanine rings increases, the energy di?erence between HOMO and LUMO decreases and there is a red shift in the absorption spectrum with the binding energy increased, and the transition dipole moment decreased; (ii) Based on an analysis of charge di?erential density, we observed that the charge and energy are transfered from the phenylethenyl to the indoline and rhodanine rings; (iii) The electron-hole coherences are mainly on the indoline and rhodanine rings, and the exciton sizes are 30 and 40 atoms for indoline dyes with one and two rhodanline rings, respectively. These results serve as a good example of computer-aided design in metal-free indoline dyes for dye-sensitized solar cells.
Key words:  Charge and energy transfer, Electron-hole coherence, Indoline dyes, Metal-free for dyesensitized solar cells
FundProject:
吲哚染料的电荷转移和能量转移:应用于无金属的染料敏感太阳能电池
刁丽颖1, 顾文祥2, 陈跃辉1, 马凤才*1
1.辽宁大学物理系,沈阳,110036;2.中南农业大学应用化学系,广州,510642
摘要:
对于应用于无金属染料敏感太阳能电池的吲哚染料用量子化学方法进行研究.对比研究吲哚染料的基态和激发态性质,揭示了随着绕丹宁环数目的增加, HOMO和LUMO的能量差减少,吸收光谱红移,但是束缚能增加,跃迁偶极矩减少;依据电荷差分密度,电荷和能量从苯乙烯转移到吲哚环和绕丹宁;电子空穴相干性主要表现在吲哚环和绕丹宁环,对于吲哚染料系统,存在一个绕丹宁环的体系的激子数目为30个原子,带有两个绕丹宁环的体系激子数目有40个原子.理论计算结果可以应用于无金属的染料敏感太阳能电池的吲哚染料的计算机辅助设计中.
关键词:  电荷和能量转移, 电子空穴相干性, 吲哚染料, 无金属的染料敏感太阳能电池
DOI:10.1360/cjcp2006.19(3).238.5
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