期刊
APPLIED PHYSICS LETTERS
卷 94, 期 1, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3059569
关键词
aluminium compounds; cadmium compounds; conduction bands; density functional theory; gallium compounds; III-V semiconductors; II-VI semiconductors; indium compounds; magnesium compounds; surface conductivity; wide band gap semiconductors; zinc compounds
资金
- Carl-Zeiss-Stiftung
- Deutsche Forschungsgemeinschaft [Be1346/18-2, Be1346/20-1]
- European Community
- NoE NANOQUANTA [NMP4-CT2004-500198]
- ITN RAINBOW [213238-2]
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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