染料敏化太阳能电池中EosinY在TiO_2(101)表面的吸附构型及其对电子注入过程影响的理论研究（英文）  

Theoretical Studies on the Adsorption of Eosin Y on TiO_2 and the Electron Injection from Eosin Y to Counter Electrode in Dye-sensitized Solar Cell

作　　者：郝莉[1] 魏巍[1] 王建[1] 张红星[1] 

机构地区：[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

出　　处：《高等学校化学学报》2015年第11期2220-2225,共6页Chemical Journal of Chinese Universities

基　　金：supported by the National Natural Science Foundation of China(Nos.21173096 and21203071);the China Postdoctoral Science Foundation(No.2013M541288);the China Postdoctoral Science Special Foundation(No.2015T80297)~~

摘　　要：基于密度泛函理论计算分析了2种Eosin Y-Ti O2(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Ti O2(101)表面时的体系总能量比B构型的高59.7 k J/mol;Eosin Y以B构型吸附在Ti O2(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.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 configura- tion 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 elec- tron-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.

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 

分 类 号：O641[理学—物理化学]