First principles study of the electronic structure of In 1-xGa xN

Abstract

The In 1-xGa xN electronic structure is calculated by First principle based on density functional theory. The energy band structures and density of state is calculated. It can be found that the hybridization of the Ga4s4p and N2p, In5s5p is stronger than that of N2p, In5s5p in the undoped system. And it leads to the valence band moving towards to low energy level and the conduction band moving to the high energy level. Correspondingly, we can find a larger band gap than that of undoped InN. In conclusion, the wide band gap lead to the blue shift and Moss-Burstein effect occurs near the top valence band. © (2012) Trans Tech Publications.