Electrical and Optical Properties of G-Gan/al0.5ga0.5n 2D/3D Heterojunction under Surface Oxidation Via First-Principles

In this paper, the structural stability, charge transfer, band structure, density of states, absorption coefficient and reflectivity of g-GaN/Al0.5Ga0.5N heterojunction after surface oxidation are investigated. Our results reveal that formation energy of adsorptive oxidation process is negative and the oxidized surface can be formed spontaneously. The substitutional oxidation process is heat-absorbing and structure is unstable, which is not easy to occur. Band structure show that new energy levels are created due to charge transfer between O atom and heterojunction after surface oxidation. The electronic states of O-p orbitals hybridize with those of Ga-s, Ga-p, and Al-p orbitals, while O-s orbitals affect energy levels at low-energy end. Meanwhile, work function of heterojunction increases after oxidation, weakening electron emission properties of material surface. The results of optical properties illustrate that substitutional oxidation is detrimental to light absorption, while adsorption oxidation slightly enhances light absorption, especially when adsorption oxidation occurs in g-GaN layer, which is competitive for improvement of optical properties. This study can be useful for the removal of surface oxides from g-GaN/AlGaN heterojunction.