Electronic and optical properties of Germagraphene, a direct band-gap semiconductor

Abstract

In this communication, we report a theoretical attempt to understand the electronic and optical properties of germagraphene, a two-dimensional graphene analogue. We study two different structures, C${}_{17}$Ge and C${}_{16}$Ge. In the C${}_{17}$Ge structure, a germanium atom replaces a carbon atom while in C${}_{16}$Ge structure, a carbon-carbon bond is replaced by a single germanium atom. These two types of doping have been experimentally made possible by Tripathi \etal [{\it{ACS Nano (2018) 1254641-4647}}]. We find that C${}_{16}$Ge has a planar structure, whereas, the Ge atom in C${}_{17}$Ge settles in an out-of-the plane position, resulting in a buckled structure. Due to Ge doping, the band-gaps open up in both. The 1.227 eV direct gap of C${}_{17}$Ge is ideal for effective light absorbance and optoelectronic devices. Further study of optical properties supports this claim as well.