材料科学
带隙
宽禁带半导体
带偏移量
超单元
电子能带结构
导带
光电子学
混合功能
密度泛函理论
价带
凝聚态物理
电子
化学
计算化学
雷雨
海洋学
物理
地质学
量子力学
作者
Zhaofu Zhang,Yuzheng Guo,John Robertson
标识
DOI:10.1016/j.mee.2019.111039
摘要
The atomic structures, chemical bonding and band alignment at trivalent oxides X2O3 (where X = Al, Sc and La) and GaN interface are studied based on the density functional supercell calculations. The insulating interfaces with small roughness and a clean bandgap are built based on the electron counting rule. The results prove that GaO bonds dominate the interfacial chemical bonding for all the interfaces, and the calculated oxide/GaN band alignment consistent with the experimental values. All the oxides are proved to have the type-I band alignment with GaN with hybrid functional calculation. For the Al2O3 interface, the calculated valence band offset is 1.17 eV, while that for the Sc2O3 and La2O3 interface are 0.81 eV and 0.95 eV, respectively. The calculated conduction band offsets are all larger than 1 eV, and as large as 1.8 eV for the Al2O3 interface. The theoretically calculated band alignments indicate that the studied trivalent oxides Al2O3, Sc2O3 and La2O3 are all suitable gate insulators for GaN-based MOSFET applications.
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