Two modifications of the molecular structures of Aurantinidin and Betanidin dyes were modeled, and the optical and electrical properties were calculated by using density functional theory (DFT) and time-dependent DFT (TD–DFT). The modification of the structures was done by connecting the units through vinyl groups and using regular electron acceptor and electron donor moieties to the original structures. It has been demonstrated that the modifications improved the electron injection properties of the molecules with higher light-harvesting efficiencies, an increase in the driving force of electron injection (\(\Delta G_{\text{inject}}\)), better regeneration energies (\(\Delta G_{\text{reg}}\)) and open-circuit photovoltages (\(V_{\text{OC}}\)).

中文翻译：

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理论上修改了Aurantinidin和Betanidin染料的分子结构，以提高其作为染料敏化太阳能电池的效率

对Aurantinidin和Betanidin染料的分子结构进行了两次修饰，并通过使用密度泛函理论（DFT）和时变DFT（TD-DFT）计算了光学和电学性质。通过乙烯基连接单元，并使用常规的电子受体和电子供体部分与原始结构进行结构修饰。已经证明，这些修饰以更高的光捕获效率改善了分子的电子注入性质，增加了电子注入的驱动力（\（\ Delta G _ {\ text {inject}} \）），更好的再生能量（\（\ Delta G _ {\ text {reg}} \））和开路光电压（\（V _ {\ text {OC}} \））。