Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study

The atomic structures, chemical bonding and band alignment at trivalent oxides X2O3 (where X = Al, Sc and La) and GaN interface are studied based on the density functional supercell calculations. The insulating interfaces with small roughness and a clean bandgap are built based on the electron counting rule. The results prove that Ga-O bonds dominate the interfacial chemical bonding for all the interfaces, and the calculated oxide/GaN band alignment consistent with the experimental values. All the oxides are proved to have the type-I band alignment with GaN with hybrid functional calculation. For the Al2O3 interface, the calculated valence band offset is 1.17 eV, while that for the Sc2O3 and La2O3 interface are 0.81 eV and 0.95 eV, respectively. The calculated conduction band offsets are all larger than 1 eV, and as large as 1.8 eV for the Al2O3 interface. The theoretically calculated band alignments indicate that the studied trivalent oxides Al2O3, Sc2O3 and La2O3 are all suitable gate insulators for GaN-based MOSFET applications.