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

A. Schleife, F. Fuchs, C. Rödl, J. Furthmüller, F. Bechstedt
2009 Applied Physics Letters  
Using quasiparticle band structures based on modern electronic-structure theory, we calculate the branch-point energies for zinc blende ͑GaN, InN͒, rocksalt ͑MgO, CdO͒, wurtzite ͑AlN, GaN, InN, ZnO͒, and rhombohedral crystals ͑In 2 O 3 ͒. For InN, CdO, ZnO, and also In 2 O 3 the branch-point energies are located within the lowest conduction band. These predictions are in agreement with observations of surface electron accumulation ͑InN, CdO͒ or conducting behavior of the oxides ͑ZnO, In 2 O 3
more » ... es ͑ZnO, In 2 O 3 ͒. The results are used to predict natural band offsets for the materials investigated.
doi:10.1063/1.3059569 fatcat:iwe3dmbebfbu3fj2tvpc3k7ybq