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

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.

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

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.