%0 Journal Article
%T The physical mechanism of electron excitation spectrum for photo redox device controlled by gate voltage, a first-principles study.
%A Wang J
%A Pan B
%A Song J
%A Mu T
%A Mu X
%J Spectrochim Acta A Mol Biomol Spectrosc
%V 223
%N 0
%D Dec 2019 5
%M 31255864
%F 4.831
%R 10.1016/j.saa.2019.117225
%X This article uses quantum chemical methods and various wave function analysis methods to firstly analyze the optical absorption spectrum and electron migration mechanism of rhodamine 6G molecular complexes on graphene substrates during electron or hole injection. Secondly, since the light absorption properties are very important during photocatalysis, the intermolecular interaction and electronic structure in both cases were calculated and analyzed. Not only the experimental results of the previous photocatalytic devices were explained, but also the physical mechanism was promoted, and the guiding recommendations for the future catalytic device design.