SIMULATION OF THE CAPABILITY TO EXPAND GRAPHENE BANDGAP OF THE EPOXY FUNCTIONAL GROUP

Abstract

This paper reports the possibility of expanding the band gap of monolayer graphene through the epoxy functional group. The research method is DFT simulation through DMol3 software package. Thereby, when there are epoxy groups, the band gap can expand and the monolayer graphene has the properties of a direct semiconductor. The optimal epoxy ratio to expand the band gap is about 18-19%. This research is a guide for further empirical studies.

Keywords: Monolayer graphene, DFT, DMol3, band-gap expansion, epoxy functional group