J Mol Model. 2013 Oct;19(10):4561-73. doi: 10.1007/s00894-013-1953-2.
The metal-free organic dye sensitizer 2,3′-diamino-4,4′-stilbenedicarboxylic acid has been investigated for the first time for dye-sensitized solar cell applications. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations (performed using the hybrid functional B3LYP) were carried out to analyze the geometry, electronic structure, polarizability, and hyperpolarizability of 2,3′-diamino-4,4′-stilbenedicarboxylic acid used as a dye sensitizer. A TiO2 cluster was used as a model semiconductor when attempting to determine the conversion efficiency of the selected dye sensitizer. Our TD-DFT calculations demonstrated that the twenty lowest-energy excited states of 2,3′-diamino-4,4′-stilbenedicarboxylic acid are due to photoinduced electron-transfer processes. Moreover, interfacial electron transfer between a TiO2 semiconductor electrode and the dye sensitizer occurs through electron injection from the excited dye to the semiconductor’s conduction band. Results reveal that metal-free 2,3′-diamino-4,4′-stilbenedicarboxylic acid is a simple and efficient sensitizer for dye-sensitized solar cell applications.
首次研究了不含金属的有机染料敏化剂 2,3′-二氨基-4,4′-联苯二甲酸在染料敏化太阳能电池中的应用。使用密度泛函理论 (DFT) 和含时密度泛函理论 (TD-DFT) 计算（使用混合泛函 B3LYP 进行）来分析 2,3′-二氨基-4,4′-联苯二甲酸作为染料敏化剂的几何形状、电子结构、极化率和超极化率。当试图确定所选染料敏化剂的转换效率时，使用 TiO2 团簇作为模型半导体。我们的 TD-DFT 计算表明，2,3′-二氨基-4,4′-联苯二甲酸的二十个最低能量激发态归因于光诱导电子转移过程。此外，TiO2 半导体电极和染料敏化剂之间的界面电子转移是通过从激发态染料向半导体导带注入电子发生的。结果表明，无金属的 2,3′-二氨基-4,4′-联苯二甲酸是用于染料敏化太阳能电池应用的简单高效敏化剂。
