Theoretical insight into electronic and optical behaviour of H-adsorbed Zn-terminated Zn3N2-(100)-non-polar surface

Abstract

Present paper deals with the study of electronic and optical behaviour of a II3-V2 group semiconductor compound Zn3N2 and corresponding significant alterations, that are realised after H-adsorption on its (100) non-polar surface. Calculations are performed applying the linear combination of atomic orbitals method. The relative stability of H-adsorbed systems represents the adsorption to be energetically favourable, indicating possible applications in H-storage devices. A direct electronic band gap of 1.59 eV at gamma point is reported, which is further converted into conducting and again semiconducting for slab and adsorbed configurations, respectively. This tuning of the band gap is very important outcome that may emerge new possibilities in optoelectronic field. Further, favourable alterations are perceived in optical behaviour as well, allowing more absorption possibilities in the optimum range of solar radiations. Consequently, efficiencies are supposed to get enhanced.