Branch-point energies and band discontinuities of Ill-nitrides and lll-/ll-oxides from quasiparticle band-structure calculations

摘要

Using quasiparticle band structures based on modern electronic-structure theory, we calculate the branch-point energies for zinc blende (GaN, InN), rocksalt (MgO, CdO), wurtzite (AlN, GaN, InN, ZnO), and rhombohedral crystals (In_2O_3). For InN, CdO, ZnO, and also In_2O_3 the branch-point energies are located within the lowest conduction band. These predictions are in agreement with observations of surface electron accumulation (InN, CdO) or conducting behavior of the oxides (ZnO, In_2O_3). The results are used to predict natural band offsets for the materials investigated.