The reported work aims to provide new insights into the process of electron transfer in donor-acceptor complexes, of interest for photovoltaic systems based on bulk heterojunctions. Specifically, the star-shaped molecule Tris[4-(2-thienyl)phenyl]amine (C₃₀H₂₁NS₃) is considered as donor in combination with the C₇₀ fullerene, as acceptor. The electron transfer induced by Gaussian pulses is investigated for several donor-acceptor configurations, with the electronic states described in the framework of a quantum time evolution formalism based on the Cayley propagator. The electron transfer is correlated with the geometric/electronic features of the complexes, as well as the pulse parameters, suggesting optimal setups for practical realizations.

报道的工作旨在提供对供体-受体复合物中电子转移过程的新见解，这是基于体异质结的光伏系统所感兴趣的。具体而言，将星形分子三[4-（2-噻吩基）苯基]胺（C ₃₀ H ₂₁ NS ₃）与C ₇₀组合作为供体。富勒烯，作为受体。对于几种供体-受体构型，研究了由高斯脉冲引起的电子转移，并在基于Cayley传播子的量子时间演化形式论框架内描述了电子态。电子传递与配合物的几何/电子特征以及脉冲参数相关，为实际实现提供了最佳设置。