Introduction of a heterocyclic ring and an amino‐ethyl‐amino group to donor‐acceptor (D‐A) type photosensitive dyes can modulate the lifetime of the charge separation generated in the D‐A dyes as well as their electronic and UV‐vis absorption properties. Here we perform density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations to study 11 derivatives of a triphenylamine‐pyrimidine, namely MTPA‐Pyc, in order to improve the performance of MTPA‐Pyc as solar cell sensitizers. Five heterocyclic rings and an amino‐ethyl‐amino group were introduced on the styryl moiety of MTPA‐Pyc. The results show that the introduction of heterocyclic rings generally causes an absorption red shift, but the absorption intensity reduces as a result of the increase in the dihedral angle between the donor and acceptor. Further, introduction of an amino‐ethyl‐amino group to these dyes with a heterocyclic ring modification disrupts the conjugation between the donor and acceptor, which does not benefit the absorption but may have the potential to increase the lifetime of charge separation of the dyes. We identify 2 out of 11 dyes that have the best potential for solar cell applications.

中文翻译：

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杂环和氨基乙基氨基对三苯胺-嘧啶染料的电子和光物理性质的影响

在施主受体（D‐A）型光敏染料中引入杂环和氨基乙基氨基可以调节D‐A染料产生的电荷分离的寿命以及其电子吸收和紫外可见吸收属性。在这里，我们执行密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）计算，以研究三苯胺-嘧啶的11种衍生物，即MTPA-Pyc，以提高MTPA-Pyc作为太阳能电池的性能。敏化剂。在MTPA-Pyc的苯乙烯基部分引入了五个杂环和一个氨基乙基氨基。结果表明，杂环的引入通常引起吸收红移，但是由于供体和受体之间的二面角的增加，吸收强度降低。进一步，将这些具有杂环修饰的染料引入氨基乙基氨基会破坏供体和受体之间的共轭作用，这不利于吸收，但可能会延长染料电荷分离的寿命。我们从11种染料中鉴定出2种最有潜力用于太阳能电池。