Theoretical study of the effect on halogen-substitution and molecular torsion angle on transport properties of π Stack Hexabenzoperylenes and its derivatives

Abstract

The halogen-substituted derivatives and the hexabenzoperylenes in organic semiconductors are theoretically studied using density functional theory. The effects of halogen-substitution on intramolecular energy-level transition and intermolecular stacking patterns are discussed by studying the charge transfer and spectral characteristics. The results show that halogen atom can effectively lower the frontier molecule orbitals energy and enhance the molecular stability. Not only the plane characteristics of the molecular structure been controlled, but also the semiconductors can be converted from p-type to n-type by changing the number and position of halogen-substituted atoms. The studies reveal that the molecular torsion angle can been used to effectively predict the transport level of molecules, and the halogen-substitution play an important part in the photochemical properties of molecules.