The Theoretical Research Of Electronic And Optical Properties Of Dimeric Metal Corrole Dye Molecules

As a new type of solar cell,Dye-sensitized solar cell（DSSC）plays an increasingly important role in the optimization of solar energy utilization.The dye molecules used as photosensitizers in DSSC are the most critical factors to determine the photoelectric energy conversion efficiency of DSSC.Therefore,how to design dye molecules with excellent photoelectric properties has always been an important content of DSSC research.The main content of this paper is to design and screen the dimer metal double click dye molecules with excellent photoelectric properties through a large number of density functional theory（DFT）calculations,so as to expand the applicationof metal corrole in DSSC.Firstly,based on the optimization of Ga,Ir,Mn and Zn metal corrole monomers,this paper designed metal corrole dimer-structures with different connection forms,screened out the metal corrole dimer with the highest stability through density functional theory calculation,and used it as the electron donor of dye molecules.Through-C₆H₅ and-C₆H₄-C=C-C₄SH₃ bridge groups were used to connect them with cyanoacrylate receptors to construct the dimeric metal corrole dye molecules M-N and M-SN.On this basis,the optical and electrical properties of these stable dimers and their dye molecules were studied in detail.When the bridge base was added to form dimer metal corrole dye molecules,its light absorption ability was further enhanced.Among these different metal dye molecules,Ga-N and Ga-SN have the strongest light absorption ability,and theβ-bromo can further enhance the light absorption ability.At the same time,through the analysis of the frontline orbital properties and composition of these dye molecules,it is found that Ga-N and Ga-SN have very good charge separation properties.When they are stimulated by light and the charge is easily transferred from the electron donor to the bridge base and the receptor,which can be used as an excellent photosensitizer for DSSC.Through a large number of density functional theoretical calculations and property analysis,we screened out two kinds of dimer metal corrole dye molecules Ga-N and Ga-SN with excellent photoelectric properties,which provided an important theoretical reference for further synthesis and preparation of experiments.