TY - JOUR
T1 - Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations
AU - Schleife, A.
AU - Fuchs, F.
AU - Rödl, C.
AU - Furthmüller, J.
AU - Bechstedt, F.
N1 - Funding Information:
The authors are grateful to L. F. J. Piper, T. Veal, and W. Mönch for helpful discussions. We acknowledge financial support from the Carl-Zeiss-Stiftung, the Deutsche Forschungsgemeinschaft (Project Nos. Be1346/18-2 and Be1346/20-1), and the European Community in the framework of the NoE NANOQUANTA (Contract No. NMP4-CT-2004-500198) and ITN RAINBOW (Grant No. 213238-2). Further, we thank the LRZ Munich and HLR Stuttgart for computing time.
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
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U2 - 10.1063/1.3059569
DO - 10.1063/1.3059569
M3 - Article
AN - SCOPUS:58149522467
SN - 0003-6951
VL - 94
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 1
M1 - 012104
ER -