Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations
Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations
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DOI：
10.1063/1.3059569
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发表时间：
2009-01-05
影响因子：
4
通讯作者：
Bechstedt, F.
中科院分区：
文献类型：
--
作者：
Schleife, A.;Fuchs, F.;Bechstedt, F.
利用基于现代电子结构理论的准粒子能带结构，我们计算了锌石榴石（GaN，InN），岩盐（MgO，CdO），纤锌矿（AlN，GaN，InN，ZnO）和菱形晶体（In2O3）的分支点能量。对于InN、CdO、ZnO和In2O3，分支点能量位于最低导带内。这些预测与表面电子积累（InN，CdO）或氧化物（ZnO，In2O3）的导电行为的观察是一致的。结果被用来预测自然带偏移的材料调查。
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.