Role of AlN Polarity in the Band Alignment of AlN(0001)/Diamond(100) Heterojunctions: A First-Principles Study.

We present a comprehensive first-principles study of the band alignment at AlN(0001)/diamond(100) heterojunctions, considering two different polarities of the AlN and taking into account atomic relaxation at the interface. Our simulations show that the valence-band offset reduces dramatically from about 1.6 eV for one polarity to 0.6 eV for the other, changing the corresponding band alignment from staggered (type II) to straddling (type I). Our findings have important consequences for the design of many applications, most notably solid state UV-emitting devices.