Journal
APPLIED PHYSICS LETTERS
Volume 116, Issue 17, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0006224
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Funding
- U.S. DOE by the Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- Critical Materials Institute, an Energy Innovation Hub - U.S. DOE, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office
- National Research Council fellowship at the U.S. Naval Research Laboratory
- Office of Naval Research through the Naval Research Laboratory's Basic Research Program
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We systematically explore the properties of group-IV (C, Si, Ge, and Sn) and transition metal (Hf, Zr, and Ta) dopants substituting on the cation site in (AlxGa1-x)(2)O-3 (AlGO) alloys using first-principles calculations with a hybrid functional. In Ga2O3, each of these dopants acts as a shallow donor. In Al2O3, they are deep defects characterized by the formation of either DX centers or positive-U (+/0) levels. Combining our calculations of dopant charge-state transition levels with information of the AlGO alloy band structure, we estimate the critical Al composition at which each dopant transitions from being a shallow to a deep donor. We identify Si to be the most efficient dopant to achieve n-type conductivity in high Al-content AlGO alloys, acting as a shallow donor over the entire predicted stability range for AlGO solid solution alloys.
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