Stability and Band Offsets of Heterovalent SiC/GaN Interfaces

We present first-principles calculations of structural and electronic properties of heterovalent SiC/GaN [001] interfaces. We have investigated interfaces consisting of one and two mixed layers with lateral c(2 × 2), 2 × 1, 1 × 2, 2 × 2 arrangements. Abrupt polar [001] interfaces are energetically unstable with respect to reconstruction. The preferred bonding configurations are found to be Si-N and Ga-C, which correspond to cation-anion bonding. The valence band offsets of the energetically most favorable structures are 1.39 eV for the interface with a mixed Ga/Si layer and 0.45 eV with a mixed C/N layer, with the top of the valence band lying higher in SiC.