Vacancy defects in Ga2O3: First-principles calculations of electronic structure
Usseinov A. Koishybayeva Z. Platonenko A. Pankratov V. Suchikova Y. Akilbekov A. Zdorovets M. Purans J. Popov A.I.
December-1 2021MDPI
Materials
2021#14Issue 23
First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga2 O3 crystals. Hybrid exchange– correlation functional B3LYP within the density functional theory and supercell approach were successfully used to simulate isolated point defects in β-Ga2 O3. Based on the results of our calcu-lations, we predict that an oxygen vacancy in β-Ga2 O3 is a deep donor defect which cannot be an effective source of electrons and, thus, is not responsible for n-type conductivity in β-Ga2 O3. On the other hand, all types of charge states of gallium vacancies are sufficiently deep acceptors with transition levels more than 1.5 eV above the valence band of the crystal. Due to high formation energy of above 10 eV, they cannot be considered as a source of p-type conductivity in β-Ga2 O3.
Deep donor , DFT , Oxygen vacancy , P-type conductivity , Point defects , β-Ga2 O3
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Faculty of Physics and Technical Sciences, L.N. Gumilyov, Eurasian National University, Nur-Sultan, 010008, Kazakhstan
Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str, Riga, LV-1063, Latvia
Department of Physics and Methods of Teaching Physics, Berdyansk State Pedagogical University, Berdyansk, 71100, Ukraine
Department of Intelligent Information Technologies, Ural Federal University, Yekaterinburg, 620075, Russian Federation
Faculty of Physics and Technical Sciences
Institute of Solid State Physics
Department of Physics and Methods of Teaching Physics
Department of Intelligent Information Technologies
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