摘要
苝酰亚胺(PDI)及其衍生物具有良好的光电性质,作为有机太阳能电池受体材料得到广泛研究。我们课题组在两个PDI单元上的1-1’和1-2’位分别引入亚芳基桥,理论设计了两组PDI桥联二聚体分子。这种中间桥连结构不仅能改善器件性能,而且还有一些新的特性。同时,我们采用密度泛函理论以及semiclassical Marcus电荷转移理论,系统地研究了该系列PDI二聚衍生物的电子结构、开路电压、激子分离驱动力、光谱性质以及界面电子转移速率,理论预测了设计的1-2’亚芳基桥PDI二聚物分子作为有机小分子受体材料的可能性。
To date, perylene diimides(PDI) and its derivatives have attracted more attention due to the excellent optoelectronic properties in organic photovoltaic cell acceptor materials.We designed theoretically two series of PDI dimers, which were employed to join the bay positions(1-1' bridge) and headland position(1-2' bridge) of two PDI units, respectively.Meanwhile, we studied systematically these PDI dimers with different arylene linkers to evaluate electronic structure, open circuit voltages, absorption spectra, charge separation energy driving force and intermolecular charge transfer by density functional theory and semiclassical Marcus charge transfer theory.As a result, with enough driving force maintaining charge separation, 1-2' bridged structures could become more prospective acceptor materials.
引文
[1]P.E.Hartnett,A.Timalsina,H.S.S.R.Matte,N.Zhou,X.Guo,W.Zhao,A.Facchetti,M.C.Hersam,M.R.Wasielewski,T.J.Marks,Journal of the American Chemical Society 2014,136,16345-16356.
