DFT-based study of the buckling variation effects on optical and electronic aspects of TH-carbon monolayer

Abstract

By using the first-principles calculations established on density functional theory (DFT), the electronic aspects of the tetrahexcarbon (TH-carbon) monolayer as a two-dimensional carbon allotrope which is a direct bandgap semiconductor have been investigated under variations of buckling parameter ([Formula: see text]) by the PBE-GGA. Also, optical properties of this nanosheet are projected in out-of-plane polarization in buckling variation situations up to [Formula: see text]. Its optic behaviors in the visible light spectrum match its electronic ones. The results propose that the TH-carbon monolayer is an appropriate material for designing optoelectronic devices.