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中文摘要：
基于密度泛函理论计算分析了2种EosinY-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，EosinY以H构型吸附在TiO2（101）表面时的体系总能量比B构型的高59．7kJ／mol；EosinY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．
英文摘要：
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.
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