论文部分内容阅读
Systematic DFT and TDDFT calculations on the geometry,electronic structure,and absorption properties of experimentally synthesized LCn(n=1-3)used in DSSCs[1] were performed to disclose the important influences of the planar triphenylamine donor and the extended π-linker on the DSSCs performance.The interaction of dye with I2 and the conduction band shift were also investigated to rationalize the difference in open-circuit photovoltage.The results demonstrated that the planarization of triphenylamine donor and the extended conjugation of π-linker in sensitizers LC2 and LC3 could result in a red shift of absorption and a reduction in exciton binding energy,which is beneficial to enhance the matching degree of absorption of sensitizers with solar photon-flux spectrum and to improve the incident photon-to-current conversion efficiency,both contributing to the significant increase of photocurrent density as compared to reference LC1.As for candidate dyes Tn(n=1-4)with different π-linker,T1 with dithienosilole as π-linker may serve as a promising alternative to high-performance dye LC3.