Abstract

This study used a series of guaiazulenic substituted azobenzene holding chromophores to utilize them in dye-sensitized solar cells (DSSCs). The density functional theory method (B3LYP*/6-311G(d,p)) has investigated these molecules optimized structures and photophysical properties. To conduct the calculation for these molecules electronic absorption spectra, the time-dependent density functional theory (TD‑DFT) method was used. The first principal research has computed the light-harvesting efficiency of electron injection and electronic coupling constant. Transition density matrix (TDM) analysis was used to interpret electronic transformation processes in DSSCs.

中文翻译：

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DSSC材料用愈创蓝油取代偶氮苯发色团的DFT和TD-DFT系列研究

摘要

这项研究使用了一系列带有发色团的愈创蓝油取代的偶氮苯，将它们用于染料敏化太阳能电池（DSSC）。密度泛函理论方法(B3LYP*/6-311G( d , p ))研究了这些分子的优化结构和光物理性质。为了计算这些分子的电子吸收光谱，使用了时间相关密度泛函理论（TD-DFT）方法。第一个主要研究是计算电子注入的光捕获效率和电子耦合常数。跃迁密度矩阵 (TDM) 分析用于解释 DSSC 中的电子转换过程。