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

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.

► First ab-initio calculation of the valence-band offset (VBO) for AlN/diamond
► AlN/diamond band alignment is crucial for many technological applications.
► VBO is calculated for various strain and diamond orientations.
► The average VBO for the studied AlN polarity is 1.6 eV (type II band alignment).
► We find that strain and diamond orientations have only a minor effect on the VBO.