设计了3个由不同数量的F原子取代的苯并[1,2-b;4,5-b′]二塞吩(BDT)衍生物及其二聚体,采用密度泛函理论研究其电子结构和轨道能级,着重探讨了F原子取代对开路电压的影响.采用含时密度泛函理论模拟了光谱性质,明确了F原子取代对短路电流的影响;同时采用跃迁密度矩阵探讨了它们的激子耦合能力,进而推测F原子取代对光电转换效率的影响,为设计合成新型高效有机太阳能电池给体材料提供了重要的理论依据. Three benzo [1,2-b; 4,5-b ’] dipyridyl (BDT) derivatives substituted with different numbers of F atoms and their dimers were designed and their electronic properties were studied by using density functional theory Structure and orbital energy level, the influence of F atom substitution on the open-circuit voltage is discussed emphatically.The spectral properties are simulated by time-dependent density functional theory, and the influence of F substitution on short-circuit current is clarified. At the same time, Exciton coupling ability, and then speculated that the F atom substitution on the photoelectric conversion efficiency, for the design and synthesis of new high efficiency organic solar cell donor material provides an important theoretical basis.