Vacancy Defects in Ga<sub>2</sub>O<sub>3</sub>: First-Principles Calculations of Electronic Structure
First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga<sub>2</sub>O<sub>3</sub> crystals. Hybrid exchange–correlation functional B3LYP within the density functional theory and supe...
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| author | Abay Usseinov Zhanymgul Koishybayeva Alexander Platonenko Vladimir Pankratov Yana Suchikova Abdirash Akilbekov Maxim Zdorovets Juris Purans Anatoli I. Popov |
| author_facet | Abay Usseinov Zhanymgul Koishybayeva Alexander Platonenko Vladimir Pankratov Yana Suchikova Abdirash Akilbekov Maxim Zdorovets Juris Purans Anatoli I. Popov |
| author_sort | Abay Usseinov |
| collection | DOAJ |
| description | First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga<sub>2</sub>O<sub>3</sub> crystals. Hybrid exchange–correlation functional B3LYP within the density functional theory and supercell approach were successfully used to simulate isolated point defects in β-Ga<sub>2</sub>O<sub>3</sub>. Based on the results of our calculations, we predict that an oxygen vacancy in β-Ga<sub>2</sub>O<sub>3</sub> is a deep donor defect which cannot be an effective source of electrons and, thus, is not responsible for n-type conductivity in β-Ga<sub>2</sub>O<sub>3</sub>. 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-Ga<sub>2</sub>O<sub>3</sub>. |
| first_indexed | 2024-03-10T04:49:10Z |
| format | Article |
| id | doaj.art-3c026e537619424ca26e771ff6130c64 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T04:49:10Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
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| series | Materials |
| spelling | doaj.art-3c026e537619424ca26e771ff6130c642023-11-23T02:42:44ZengMDPI AGMaterials1996-19442021-12-011423738410.3390/ma14237384Vacancy Defects in Ga<sub>2</sub>O<sub>3</sub>: First-Principles Calculations of Electronic StructureAbay Usseinov0Zhanymgul Koishybayeva1Alexander Platonenko2Vladimir Pankratov3Yana Suchikova4Abdirash Akilbekov5Maxim Zdorovets6Juris Purans7Anatoli I. Popov8Faculty of Physics and Technical Sciences, L.N. Gumilyov Eurasian National University, Nur-Sultan 010008, KazakhstanFaculty of Physics and Technical Sciences, L.N. Gumilyov Eurasian National University, Nur-Sultan 010008, KazakhstanFaculty of Physics and Technical Sciences, L.N. Gumilyov Eurasian National University, Nur-Sultan 010008, KazakhstanInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, LatviaDepartment of Physics and Methods of Teaching Physics, Berdyansk State Pedagogical University, 71100 Berdyansk, UkraineFaculty of Physics and Technical Sciences, L.N. Gumilyov Eurasian National University, Nur-Sultan 010008, KazakhstanFaculty of Physics and Technical Sciences, L.N. Gumilyov Eurasian National University, Nur-Sultan 010008, KazakhstanInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, LatviaFaculty of Physics and Technical Sciences, L.N. Gumilyov Eurasian National University, Nur-Sultan 010008, KazakhstanFirst-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga<sub>2</sub>O<sub>3</sub> crystals. Hybrid exchange–correlation functional B3LYP within the density functional theory and supercell approach were successfully used to simulate isolated point defects in β-Ga<sub>2</sub>O<sub>3</sub>. Based on the results of our calculations, we predict that an oxygen vacancy in β-Ga<sub>2</sub>O<sub>3</sub> is a deep donor defect which cannot be an effective source of electrons and, thus, is not responsible for n-type conductivity in β-Ga<sub>2</sub>O<sub>3</sub>. 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-Ga<sub>2</sub>O<sub>3</sub>.https://www.mdpi.com/1996-1944/14/23/7384DFTβ-Ga<sub>2</sub>O<sub>3</sub>oxygen vacancydeep donorp-type conductivitypoint defects |
| spellingShingle | Abay Usseinov Zhanymgul Koishybayeva Alexander Platonenko Vladimir Pankratov Yana Suchikova Abdirash Akilbekov Maxim Zdorovets Juris Purans Anatoli I. Popov Vacancy Defects in Ga<sub>2</sub>O<sub>3</sub>: First-Principles Calculations of Electronic Structure Materials DFT β-Ga<sub>2</sub>O<sub>3</sub> oxygen vacancy deep donor p-type conductivity point defects |
| title | Vacancy Defects in Ga<sub>2</sub>O<sub>3</sub>: First-Principles Calculations of Electronic Structure |
| title_full | Vacancy Defects in Ga<sub>2</sub>O<sub>3</sub>: First-Principles Calculations of Electronic Structure |
| title_fullStr | Vacancy Defects in Ga<sub>2</sub>O<sub>3</sub>: First-Principles Calculations of Electronic Structure |
| title_full_unstemmed | Vacancy Defects in Ga<sub>2</sub>O<sub>3</sub>: First-Principles Calculations of Electronic Structure |
| title_short | Vacancy Defects in Ga<sub>2</sub>O<sub>3</sub>: First-Principles Calculations of Electronic Structure |
| title_sort | vacancy defects in ga sub 2 sub o sub 3 sub first principles calculations of electronic structure |
| topic | DFT β-Ga<sub>2</sub>O<sub>3</sub> oxygen vacancy deep donor p-type conductivity point defects |
| url | https://www.mdpi.com/1996-1944/14/23/7384 |
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