The applied electric field on organic heterojunction interface can significantly affect organic photovoltaic (OPV) performance. Here, to explore electric field effects on OPV heterojunction interface, the pentacene/C₆₀ complexes with face-on and edge-on configurations were constructed as model system, based upon quantum chemistry calculations that take into account of solid polarization effects and apply density functional with optimally tuned range separation parameters, we systematically studied the electric fields effects on the complexes’ geometries, electronic structures, excitation and spectral properties, as well as the rate constants of charge transfer (CT), exciton dissociation (ED) and charge recombination (CR) processes. The electric field can effectively modify interface electronic structures and energy level alignments, and the increasing of electric field that is perpendicular to interface can increase CT energetic loss, reduce the lowest CT excitation energy and the open-circuit voltage. The introducing electric field can modulate the kinetics of electron processes at heterojunction interface.

有机异质结界面上施加的电场会显着影响有机光伏（OPV）性能。在这里，为了探索电场对OPV异质结界面的影响，并五苯/ C ₆₀将具有面对面和边缘对面构型的配合物构建为模型系统，基于量子化学计算，其中考虑了固体极化效应，并应用具有最佳调整范围分离参数的密度泛函，我们系统地研究了电场对配合物的影响的几何形状，电子结构，激发和光谱特性，以及电荷转移（CT），激子解离（ED）和电荷复合（CR）过程的速率常数。电场可以有效地改变界面电子结构和能级排列，垂直于界面的电场的增加会增加CT能量损耗，降低最低的CT激发能和开路电压。