First-Principle Studies on the Stability of AlN(0001)/NbB2(0001) Interface

Abstract

The stability behaviour of AlN(0001)/NbB2(0001) interface was calculated by first-principle total-energy density functional theory. The calculation indicated that the stable NbB2(0001) surface is B terminated. We joined the AlN(0001) slab and the NbB2(0001) slab with different terminations together to construct all possible AlN(0001)/NbB2(0001) interface models, and calculated their interface energies to confirm the relatively stable model. We concluded that the structure with Al is on top of B in the interface AlN (0001)/NbB2(0001) is the most stable configuration.