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设计并理论预测了一系列A′-π-A-π-A′型苯并噻二唑衍生物电子受体分子的几何构型、前线轨道特征、吸光性质及电子重组能等信息,同时考察了丙酮、氯苯溶剂对其性质的影响.在此基础上将性能优异的受体分子与特定给体分子组合构建给-受体(D-A)界面,通过计算给体HOMO与受体LUMO之间的电子耦合Vif,评估了D-A界面载流子的复合程度.结果表明,合理选择取代基对核心受体苯并噻二唑进行修饰是调节LUMO能级和能隙的有效方法.将平面性好的受体材料与非平面型给体材料搭配作为有机太阳能电池光活性层材料,有可能达到降低界面复合、减小光电压损失和提高开路电压的目的.综合考虑ΔEL,Vif,光吸收效率及溶剂化效应等因素,D1-1aγ及D1-2aγ组合有望成为电子迁移率高、在可见光和近红外区吸收宽、界面激子可以有效分离且不易复合的理想给-受体分子组合.
The geometry, frontier orbital characteristics, light absorption properties and electronic recombination energy of electron acceptor molecules of a series of A’-π-A-π-A ’benzothiadiazole derivatives were predicted and designed. The effects of acetone and chlorobenzene solvent on their properties were studied.On the basis of this, we constructed the donor-acceptor (DA) interface by combining the receptor molecule with the specific donor molecule, and calculated the difference between donor HOMO and acceptor LUMO Of the electron-coupled Vif to evaluate the degree of recombination of the carriers in the DA interface.The results show that the modification of the core acceptor benzothiadiazole by a reasonable choice of substituents is an effective way to adjust the LUMO energy level and energy gap. Of acceptor material and non-planar donor material as the organic solar cell photoactive layer material, it is possible to achieve the purpose of reducing interfacial recombination, reducing the voltage loss and increasing the open circuit voltage.Considering ΔEL, Vif, light absorption efficiency and Solvation effect and other factors, D1-1aγ and D1-2aγ combination is expected to become ideal electron donor - receptor molecule combination with high electron mobility, wide absorption in the visible and near infrared region, efficient separation of interface excitons and difficult combination.