First principle study of valence-band offsets at AlN/diamond heterojunctions

Abstract

We present a first principle study of the band alignment at AlN/diamond heterojunctions. We consider AlN (0001) and diamond with (100) and (111) orientations, assuming that the first AlN layer at the interface is made of N atoms. Our results show that the average valence-band offset is about 1.6 eV, corresponding to a staggered (type II) band alignment. We also find a weak dependence of the valence-band offset on strain and on the diamond orientation.