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模拟了以苯并噻吩作为富电子基团分别与1H-benzo[d][1,2,3]triazole和1H-benzo[d][1,2,3]triazole-6-carbonitrile作为缺电子基团构成的两种聚合物太阳能电池供体材料(PBnDT-HTAZ,PBnDT-6CNTAZ)及PC60BM为受体材料的理论性质.利用DFT理论分析了两种聚合物的电子和光物理性质,通过Marcus理论研究了供-受体化合物在供受体界面的电荷转移性质和供体聚合物的空穴迁移能力.计算结果表明:供体聚合物具有强而宽的吸收,并且具有强的分子内电子转移和从电子供体到电子受体的分子间电子转移,对应的复合物都具有较小的激子束缚能;与PBnDT-HTAZ相比,设计的供体PBnDT-6CNTAZ,由于引入了强吸电性的氰基而具有更大的开路电压和更好的抗氧化能力,另外,在供受体界面具有更好的电荷转移特性,并且在供体中具有相对大的空穴迁移速率.因此,可以推断得知引入氰基的PBnDT-6CNTAZ是一种潜在的更好的太阳能电池供体材料.
In this paper, we have studied the electronic properties of benzothiophene as an electron-rich group with 1H-benzo [d] [1,2,3] triazole and 1H-benzo [d] [1,2,3] (PBnDT-HTAZ, PBnDT-6CNTAZ) and PC60BM were used as acceptor materials.The electronic and photophysical properties of the two polymers were analyzed by DFT theory, and were studied by Marcus theory The charge-transfer properties of donor-acceptor compounds at acceptor interface and the hole-transporting ability of donor polymers are calculated.The results show that the donor polymers have strong and broad absorption, strong intramolecular electron transfer and Compared with the PBnDT-HTAZ, the designed donor PBnDT-6CNTAZ, due to the introduction of a strong charge-current Of the cyano group with a larger open circuit voltage and better antioxidant capacity, in addition, the donor interface has better charge transfer properties, and has a relatively large hole transport rate in the donor Therefore, It is deduced that PBnDT-6CNTAZ with a cyano group introduced is a potentially better one Material can be battery powered.