通过F取代调节BDT衍生物给体材料的光伏性能

F substitution mediated the photovoltatic properties of donor BDT derivatives

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 BDT derivatives and dimers with different numbers F atoms replacement were designed.We employed density functional theory to investigate the corrosponding electronic structures and orbital energies,further disclosed the effect of F substitution on the open-circuit voltaqe.To confirm the influence of the F replacement on the short-cirunit current.TD-DFT was carried out to simulate the spectral properties.Therefore,we further speculated that F atoms replacement may have a certain influence on the power conversion efficient,which provides the insight for the design and synthesis of the new high-efficient donor materials.