Theoretical description of dye regeneration on the TiO2-dye-electrolyte model

被引：21

作者：

Xie, Mo ^{[1
]}

Bai, Fu-Quan ^{[1
]}

Wang, Jian ^{[1
]}

Kong, Chui-Peng ^{[1
]}

Chen, Jie ^{[1
]}

Zhang, Hong-Xing ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 111卷

基金：

中国国家自然科学基金;

关键词：

Dye-sensitized solar cell; Density functional theory; Dye regeneration; TiO2-dye-electrolyte interface; SENSITIZED SOLAR-CELLS; IODIDE; COMPLEXES; MEDIATORS;

D O I：

10.1016/j.commatsci.2015.09.043

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report a theoretical study to ascertain dye regeneration in dye sensitized solar cells (DSSCs) with the TiO2-dye-electrolyte model. Oxidized 3-(5-(4-(diphenylamino) styryl) thiophen-2-yl)-2-cyanoacrylic acid (L2) dye, three electrolyte main components (I , I-2, I-3) and (TiO2)(9) cluster has been selected in this model. The calculated results show that the combination capability of electrolyte to L2'@TiO2 is according to the order of I > I-3 > I-2. Furthermore, oxidized dye together with electrolyte can get good performance of absorption in visible light region. Specifically, I may accelerate the electronic transition and injection by participating in the positive charge transfer. I-2 may lead to the opposite transition and I-3 ions seem to be a mixed result of both effects. In this study, the charge transfer pathway during dye regeneration process has been found. It can be predicted that the charge transfer of dye regeneration may contribute to the absorption in UV-vis region of DSSC. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：239 / 246

页数：8

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