Theoretical investigation of the electronic and structural properties of AlN thin films

Abstract

Studying the electronic and structural properties of AlN thin films is an important problem because such films are widely used as a buffer layer when growing GaN-based semiconductor heterostructures on Si substrates. In this paper, we carry out a theoretical investigation of the properties of an Al-terminated AlN(0001) surface in the framework of the density functional theory. Ab initio calculations allow us to analyze the effect of the in-plane lattice strain on the energy of this surface. It is shown that compressive strain causes a decrease in the AlN(0001) surface energy, while tensile strain leads to its increase. Knowing the surface energy values allows us to evaluate the stress of the surface under investigation. In addition, the curvature of the AlN surface is calculated for various AlN film thicknesses in the case of free growth. The obtained values of the surface curvature are in close agreement with the known experimental results.