Theoretical Study On The Effect Of D-?-A Dye Sensitizer ?-bridge On The Performance Of Dye-sensitized Solar Cells

Dye-sensitized solar cells(DSSC)have become an active field of research due to their attractive properties: low cost,non-toxic,non-polluting,flexible and operational under diffuse light.Due to the longer experimental period as well as the unwarrantable parameters,the regular experimental studies on DSSC are not only a waste of manpower,material resources and financial resources,but also the obstruction that hinders the development and utilization of DSSC with high efficient to some extent.Quantum chemical methods can effectively provide the design strategy of DSSC sensitizer and summarize the chemical structure of the sensitizer molecules with superior performance,It plays a crucial role in improving the photoelectric conversion efficiency of DSSC at the theoretical level.In this paper,the properties of the rigid?-bridge structure of the sensitizer molecules with D-?-A configuration and the different rigid ?-bridge structures have been investigated in detail by the quantum chemistry method.On the basis of the reported dye molecules,the relationship between molecular structure of DSSC sensitizer and the efficiency of the cell was revealed.And the dye molecules with the potential for development were screened out by the key factors affecting the cell performance.It's provided some theoretical reference for the future experimental work.This paper mainly includes the following research contents:(1)Based on the reported D-?-A-type dye molecule RK1 with a flexible ?-bridge structure,the spectra matched with the experimental data were selected by different density functional theory.The same method and the same basis set were used for the newly designed A-series of dyes with rigid ?-bridge structure were used to characterize the ?-bridge structure,and the molecular design rules were summarized from the factors influencing the photoelectric efficiency of the dyes.(2)Based on the above design rules,the benzene ring structure was added before the original anchor dicyacrylic acid,the An-1 series dye molecules were designed,and the design rule obtained in the above study was preliminarily verified.The influence of the length of ?-bridge on the performance of dye was investigated.(3)Based on the flexible ?-bridge structure of dye molecule RK1,the dyemolecules of B-series were designed by changing the ?-bridge structure unit,and the effect of different ?-bridge structures on the photoelectrical properties of dye molecules was studied,and a superior ?-bridge building unit3,4-ethylenedioxythiophene(EDOT);(4)With EDOT as ?-bridge fixed structure unit,the C-series dye molecules were redesigned and theoretically characterized,and the design rules of the sensitizer molecules were further explored.The characteristics of each ?-bridge structure were summarized and screened the good sensitizer molecules by their performance.