The study of electronic structures and optical properties of Al-doped GaN

Abstract

The electronic structures and optical properties of undoped and Al-doped GaN (AlxGa1-xN, x=0.0625, 0.125, 0.25) have been studied based on generalized gradient approximation (GGA) method of density functional theory (DFT). The differences of the electronic structures and optical properties of undoped and Al-doped GaN have been discussed in detail. The result shows: according to total density of state of undoped and Al-doped GaN, the conduction band becomes width and moves to high energy level with gradual increase concentration of Al impurity. Impurity energy band isn't found in energy band structures of AlxGa1-xN, the same as energy band structures of undoped GaN, but the band gaps gradually become wide with increase of Al impurity. Absorption spectra of undoped and Al-doped GaN of main absorption peak moves to high energy level with increase of Al impurity.