First-principles calculation of the electronic and topological properties of crystalline and amorphous AlxGa1−xN

Abstract

We have performed a series of calculations of the electronic and topological properties of aluminum and gallium nitride using density functional theory and molecular dynamics. First we calculated basic parameters of the primitive crystalline cells to benchmark our results. Next, we worked with crystalline supercells in order to calculate the bandgap bowing parameter of the AlxGa1−xN alloy, which resulted in a value of 0.784eV. Finally we studied the amorphous alloy a-AlxGa1−xN with x=0, 0.25, 0.5, 0.75, 1; we report radial distribution functions, density of states and bandgaps of the aforementioned systems.