Theoretical Study On Molecular Charge Transfer Of Triphenylamine Dyes

With the emergence of energy and environmental issues in various countries around the world,people need to develop new energy solutions to solve the dilemma.Clean energy solar energy has become the focus of people's attention.There is no need to consider the region,there are no problems in mining and transportation,and some are abundant.Remote areas have important implications.Dye molecules are the key to complete photoelectric conversion of solar cells.There are two types of molecules,metal complexes and organic dye molecules.The metal complex dye molecules are expensive and pollute the environment,and the synthesis and manufacturing processes are complicated.Compared with the metal-containing dyes,the pure organic dye molecules have no metal cost and no pollution,and the synthesis and extraction are relatively easy.The molecular structure design is diverse and easy to change.The structure changes the photoelectric properties.Organic dye molecules have a large molar extinction coefficient,and some molecules have a molar extinction coefficient.Metal complex dye molecules can still achieve high photoelectric conversion efficiency.In this paper,pure organic dye molecules will be the focus of research.In this paper,five kinds of organic dye molecules containing triphenylami ne structure were selected as research objects.The triphenylamine electron do nor has good hole transporting ability and stable oxidation state.The effects of changing the structure of the molecule and the molecular photophysical prop erties of the molecule in different solvent environments were studied.Another electron donor triphenylamine structure was introduced,and the electron transfer of the dye molecule excitation process was studied using a series of softw are such as Gaussian using density functional theory.The B3 LYP function 6-31G(d)basis group optimization structure was used to calculate the excited state information,and the energy level difference between the highest occupied and lowest unoccupied orbits of the dye molecules in different solvent environments was obtained,and the absorption spectra of the dye molecules in different solvent environments were plotted.The molecular transition density(TD)and the charge differential density(CDD)map were made to analyze the electron transfer.A matrix of density transitions of molecules is made to investigate the interference of electron holes.Two fragments were defined using Multiwfn software,and the electron transfer rate of electrons from the triphenylam ine donor to the rest was calculated.Through analysis,it can be found that changing the molecular structure modification molecules,that is,the substitution of methyl and methoxy groups,the introduction of another electron donor,and the organic solvent environment in which the molecules are in a polar state are all favorable for electron transfer of dye molecules.