Biaxial strain and external electric field effects on the electronic structure of hydrogenated GaN monolayer

Abstract

Abstract We investigate systematically the electronic properties of fully hydrogenated GaN (HGaNH) monolayer under effects of the biaxial strain and external electric field. Results assert that the pristine GaN monolayer is an indirect semiconductor with a band gap of 1.933 eV. Band structures indicate that the N-p and Ga-p states are the main contributors to the valence and conduction bands near Fermi level, respectively. The full hydrogenation can induce an increase of this parameter to 3.019 eV, with H-s state being present in both valence and conduction bands. Interestingly, the HGaNH monolayer transforms from indirect to direct gap as a consequence of GaN hydrogenation. Based on results, the electronic band gap of HGaNH monolayer shows sensitivity to the biaxial strain and external electric field. Therefore, these factors can be used to effectively tune the electronic properties of HGaNH monolayer in order to make it more suitable for optoelectronic applications.