期刊
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
卷 41, 期 1, 页码 611-616出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.jeurceramsoc.2020.08.067
关键词
Ultra-wide bandgap; Solid solution; Ga2O3; Heterostructural alloy; First-principles calculation
资金
- National Research Foundation of Korea [NRF-2019R1A2B5B01070215, 2019R1F1A1058554]
- Ministry of Trade, Industry Energy [20004367, KSC-2020-CRE-0023]
This study identified the thermodynamic phase diagram of (AlxGa1-x)(2)O-3 alloy using density-functional theory calculations, revealing a significantly increased metastability compared to isostructural alloys. By investigating the correlation between bandgap and lattice constant, the research provides guidance for the design of Ga2O3 power electronics.
Ga2O3, which is emerging as semiconductor material due to the ultra-wide bandgap, has tunability in bandgap and lattice constant by alloying Al. However, successful control of alloying phase is still challenging due to its hetemstructural nature and rich polymorphs. Here, we identified the thermodynamic phase diagram of heterostructural (AlxGa1-x)(2)O-3 alloy. Using density-functional theory (DFT) calculations and regular solution model, we calculated the Gibbs-free energy of mixing of hetemstructural polymorphs. Based on the calculation, we show the phase diagram of (AlxGa1-x)(2)O-3 alloy system with a markedly increased metastability than the isostructural alloy, which can make a vast phase space for homogeneous single-phase alloys. We also investigated the correlation between the bandgap and lattice constant within these systems using hybrid DFT calculations, which can guide the device design of Ga2O3 power electronics.
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