The unique properties of Ga2O3 and related oxides enable applications as transparent conductors and in power electronics. Ga2O3 has a large band gap (4.8 eV) but can also be highly n-type doped. A thorough understanding of its properties, combined with knowledge of how to control them, is crucial to improving materials quality and enabling further applications. I will show how first-principles modeling, using advanced hybrid functional calculations within density functional theory, can accurately predict band structure , properties of point defects [2,3] and impurities , and transport . Combining Ga2O3 with In2O3  or Al2O3 allows tuning the atomic and electronic structure. We determine the preferential crystal structures as a function of alloy composition, along with values for band gaps and band alignment. These results provide guidance for incorporating Ga2O3 into devices.
Work performed in collaboration with H. Peelaers, J. B. Varley and Y. Kang.
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Chris G. Van de Walle, "First-principles modeling of gallium-oxide and related semiconductors (Conference Presentation)," Proc. SPIE 10533, Oxide-based Materials and Devices IX, 1053302 (Presented at SPIE OPTO: January 28, 2018; Published: 14 March 2018); https://doi.org/10.1117/12.2300981.5751542768001.
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