【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.更多还原

【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 Ti O2 shows a higher total energy above 59. 7 k J / mol than that with configuration B sensitized Ti O2,while Eosin Y with configuration B sensitized Ti O2 displays larger adsorption energy than that with configuration H adsobed on Ti O2. 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.更多还原