高等学校化学学报 ›› 2015, Vol. 36 ›› Issue (11): 2220.doi: 10.7503/cjcu20150811

• 物理化学 • 上一篇    下一篇

染料敏化太阳能电池中Eosin Y在TiO2(101)表面的吸附构型及其对电子注入过程影响的理论研究

郝莉, 魏巍, 王建, 张红星()   

  1. 吉林大学理论化学研究所, 纳微构筑化学国际合作联合实验室, 长春 130021
  • 收稿日期:2015-08-06 出版日期:2015-11-10 发布日期:2015-10-26
  • 作者简介:联系人简介: 张红星, 男, 博士, 教授, 博士生导师, 主要从事理论与计算化学研究. E-mail:zhanghx@mail.jlu.edu.cn
  • 基金资助:
    国家自然科学基金项目(批准号: 21173096, 21203071)、 中国博士后基金项目(批准号: 2013M541288)和中国博士后特助项目(批准号: 2015T80297)资助

Theoretical Studies on the Adsorption of Eosin Y on TiO2 and the Electron Injection from Eosin Y to Counter Electrode in Dye-sensitized Solar Cell

HAO Li, WEI Wei, WANG Jian, ZHANG Hongxing*()   

  1. International Joint Research Laboratory of Nano-micro Architecture Chemistry,Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China
  • Received:2015-08-06 Online:2015-11-10 Published:2015-10-26
  • Contact: ZHANG Hongxing E-mail:zhanghx@mail.jlu.edu.cn

摘要:

基于密度泛函理论计算分析了2种Eosin Y-TiO2(101)吸附构型下的几何结构、 电子结构及电荷转移性质. 结果表明, Eosin Y以H构型吸附在TiO2(101)表面时的体系总能量比B构型的高59.7 kJ/mol; Eosin Y以B构型吸附在TiO2(101)表面时比以H构型吸附时的吸附能更高. 因此, B吸附构型更易形成. 此外, 还对电子注入动力学进行了模拟并对界面间的电荷转移进行了Bader定量分析. 结果显示, 与吸附H构型相比, B构型下的电子注入过程更迅速也更完全.

关键词: 密度泛函理论, 染料敏化太阳能电池, 吸附结构, 界面间电子注入

Abstract:

The density functional calculations of the Eosin Y sensitized different interfaces were performed to analyze their structural, electronic, and charge properties in dye-sensitized solar cells. The obtained results indicate that Eosin Y with configuration H sensitized TiO2 shows a higher total energy above 59.7 kJ/mol than that with configuration B sensitized TiO2, while Eosin Y with configuration B sensitized TiO2 displays larger adsorption energy than that with configuration H adsobed on TiO2. Therefore, the configuration B would be more favorable for DSSCs. The electron-injection dynamics and quantitative analysis of charge transfer were simulated and computed, respectively. And the results reveal configuration B would provide more injected electrons and a faster electron injection process.

Key words: Densityfunctional theory, Dye sensitized solar cell, Adsorption structure, Interfacial electron injection

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