Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations

Schleife, A.; Fuchs, F.; Rödl, C.; Furthmüller, J.; Bechstedt, F.
January 2009
Applied Physics Letters;1/5/2009, Vol. 94 Issue 1, p012104
Academic Journal
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 (In2O3). For InN, CdO, ZnO, and also In2O3 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, In2O3). The results are used to predict natural band offsets for the materials investigated.


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