Electronics properties of ZnSe nanotube with substitutional impurity atoms - A first-principles investigation

Abstract

The band structure of pristine zinc selenide (ZnSe) nanotube, gallium, chlorine, nitrogen and arsenic substituted ZnSe nanotube are studied using density functional theory (DFT) with GGA/PBE exchange correlation functional. The state of the art of this work is to study the electronic properties of ZnSe nanotubes with substitution impurities. The ZnSe nanotube electronic properties are studied in terms of band structures and density of states spectrum. The band structure of pure ZnSe nanotube shows a semiconducting nature. The gallium, chlorine, nitrogen and arsenic substituted ZnSe structured results in metallic behavior. The density of states provides the insight for the localization of charges in the valence band and conduction band. The substitution of chlorine and nitrogen enhance the density of charges in valence band. We found that nitrogen is the most efficient acceptor impurity for p-type doping, while chlorine is the most suitable impurity for n-type doping. The results of the present work provide a clear vision to tailor the band structure of ZnSe nanotube with substitution impurity. This study is useful to researchers investigating p- and n-type doping as well as optoelectronic device manufacturers.