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 (In2 O3). For InN, CdO, ZnO, and also In2 O3 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, In2 O3). The results are used to predict natural band offsets for the materials investigated.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)