The band alignment and the chemical bonding at the β-Ga2O3/AlN and β-Ga2O3/GaN interfaces are studied through hybrid functional calculations. We construct realistic slab models with III–O (III = Al, Ga) bonds dominating the chemical bonding at both interfaces. The epitaxial relationships between β-Ga2O3 and wurtzite AlN and GaN determined from experiments are adopted in our slab models. These models satisfy electron counting rules, and all the dangling bonds are saturated at the interfaces. β-Ga2O3 is found to form type II heterojunctions with both wurtzite AlN and GaN. For the interfaces with AlN and GaN substrates, the calculated valence band offsets are 0.74 and 0.90 eV, respectively. These are in good agreement with the experimental values. The obtained band alignments are useful for designing optical and electronic devices based on β-Ga2O3 and group III nitrides.

中文翻译：

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通过混合函数计算在 β-Ga2O3/III-N (III = Al, Ga) 界面上的能带对齐

通过混合函数计算研究了 β-Ga2O3/AlN 和 β-Ga2O3/GaN 界面的能带排列和化学键合。我们构建了真实的板坯模型，其中 III-O (III = Al, Ga) 键在两个界面的化学键中占主导地位。我们的板坯模型采用了通过实验确定的 β-Ga2O3 与纤锌矿 AlN 和 GaN 之间的外延关系。这些模型满足电子计数规则，所有悬空键都在界面处饱和。发现β-Ga2O3 与纤锌矿AlN 和GaN 形成II 型异质结。对于与 AlN 和 GaN 衬底的界面，计算的价带偏移分别为 0.74 和 0.90 eV。这些与实验值非常吻合。