Interface formation of scandium nitride on the GaN(0Â 0Â 0Â 1) surface: A first-principles study

► First-principles study of the adsorption, diffusion and incorporation of Sc on the GaN(0 0 0 1) surface. ► The Sc incorporation process is energetically more favorable that the surface adsorption. ► The atomic Sc incorporation is more favorable in moderate and extreme N-rich conditions. ► DFT calculations predict the interface formation of ScN/GaN metal/semiconductor layer growth, before the Sc film formation.