First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga<sub>2</sub>O<sub>3</sub>
The crystal structure, electron charge density, band structure, density of states, and optical properties of pure and strontium (Sr)-doped β-Ga<sub>2</sub>O<sub>3</sub> were studied using the first-principles calculation based on the density functional theory (DFT) within the...
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MDPI AG
2021-03-01
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| Online Access: | https://www.mdpi.com/2072-666X/12/4/348 |
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| author | Loh Kean Ping Mohd Ambri Mohamed Abhay Kumar Mondal Mohamad Fariz Mohamad Taib Mohd Hazrie Samat Dilla Duryha Berhanuddin P. Susthitha Menon Raihana Bahru |
| author_facet | Loh Kean Ping Mohd Ambri Mohamed Abhay Kumar Mondal Mohamad Fariz Mohamad Taib Mohd Hazrie Samat Dilla Duryha Berhanuddin P. Susthitha Menon Raihana Bahru |
| author_sort | Loh Kean Ping |
| collection | DOAJ |
| description | The crystal structure, electron charge density, band structure, density of states, and optical properties of pure and strontium (Sr)-doped β-Ga<sub>2</sub>O<sub>3</sub> were studied using the first-principles calculation based on the density functional theory (DFT) within the generalized-gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE). The reason for choosing strontium as a dopant is due to its p-type doping behavior, which is expected to boost the material’s electrical and optical properties and maximize the devices’ efficiency. The structural parameter for pure β-Ga<sub>2</sub>O<sub>3</sub> crystal structure is in the monoclinic space group (C2/m), which shows good agreement with the previous studies from experimental work. Bandgap energy from both pure and Sr-doped β-Ga<sub>2</sub>O<sub>3</sub> is lower than the experimental bandgap value due to the limitation of DFT, which will ignore the calculation of exchange-correlation potential. To counterbalance the current incompatibilities, the better way to complete the theoretical calculations is to refine the theoretical predictions using the scissor operator’s working principle, according to literature published in the past and present. Therefore, the scissor operator was used to overcome the limitation of DFT. The density of states (DOS) shows the hybridization state of Ga 3d, O 2p, and Sr 5s orbital. The bonding population analysis exhibits the bonding characteristics for both pure and Sr-doped β-Ga<sub>2</sub>O<sub>3</sub>. The calculated optical properties for the absorption coefficient in Sr doping causes red-shift of the absorption spectrum, thus, strengthening visible light absorption. The reflectivity, refractive index, dielectric function, and loss function were obtained to understand further this novel work on Sr-doped β-Ga<sub>2</sub>O<sub>3</sub> from the first-principles calculation. |
| first_indexed | 2024-03-10T12:57:21Z |
| format | Article |
| id | doaj.art-b6d82ef3ded64216a17eabb9d6791d2c |
| institution | Directory Open Access Journal |
| issn | 2072-666X |
| language | English |
| last_indexed | 2024-03-10T12:57:21Z |
| publishDate | 2021-03-01 |
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| series | Micromachines |
| spelling | doaj.art-b6d82ef3ded64216a17eabb9d6791d2c2023-11-21T11:48:57ZengMDPI AGMicromachines2072-666X2021-03-0112434810.3390/mi12040348First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga<sub>2</sub>O<sub>3</sub>Loh Kean Ping0Mohd Ambri Mohamed1Abhay Kumar Mondal2Mohamad Fariz Mohamad Taib3Mohd Hazrie Samat4Dilla Duryha Berhanuddin5P. Susthitha Menon6Raihana Bahru7Institute of Microengineering and Nanoelectronics (IMEN), Universiti Kebangsaan Malaysia (UKM), Bangi 43600, Selangor, MalaysiaInstitute of Microengineering and Nanoelectronics (IMEN), Universiti Kebangsaan Malaysia (UKM), Bangi 43600, Selangor, MalaysiaInstitute of Microengineering and Nanoelectronics (IMEN), Universiti Kebangsaan Malaysia (UKM), Bangi 43600, Selangor, MalaysiaFaculty of Applied Sciences, Universiti Teknologi MARA (UiTM), Shah Alam 40450, Selangor, MalaysiaFaculty of Applied Sciences, Universiti Teknologi MARA (UiTM), Shah Alam 40450, Selangor, MalaysiaInstitute of Microengineering and Nanoelectronics (IMEN), Universiti Kebangsaan Malaysia (UKM), Bangi 43600, Selangor, MalaysiaInstitute of Microengineering and Nanoelectronics (IMEN), Universiti Kebangsaan Malaysia (UKM), Bangi 43600, Selangor, MalaysiaInstitute of Microengineering and Nanoelectronics (IMEN), Universiti Kebangsaan Malaysia (UKM), Bangi 43600, Selangor, MalaysiaThe crystal structure, electron charge density, band structure, density of states, and optical properties of pure and strontium (Sr)-doped β-Ga<sub>2</sub>O<sub>3</sub> were studied using the first-principles calculation based on the density functional theory (DFT) within the generalized-gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE). The reason for choosing strontium as a dopant is due to its p-type doping behavior, which is expected to boost the material’s electrical and optical properties and maximize the devices’ efficiency. The structural parameter for pure β-Ga<sub>2</sub>O<sub>3</sub> crystal structure is in the monoclinic space group (C2/m), which shows good agreement with the previous studies from experimental work. Bandgap energy from both pure and Sr-doped β-Ga<sub>2</sub>O<sub>3</sub> is lower than the experimental bandgap value due to the limitation of DFT, which will ignore the calculation of exchange-correlation potential. To counterbalance the current incompatibilities, the better way to complete the theoretical calculations is to refine the theoretical predictions using the scissor operator’s working principle, according to literature published in the past and present. Therefore, the scissor operator was used to overcome the limitation of DFT. The density of states (DOS) shows the hybridization state of Ga 3d, O 2p, and Sr 5s orbital. The bonding population analysis exhibits the bonding characteristics for both pure and Sr-doped β-Ga<sub>2</sub>O<sub>3</sub>. The calculated optical properties for the absorption coefficient in Sr doping causes red-shift of the absorption spectrum, thus, strengthening visible light absorption. The reflectivity, refractive index, dielectric function, and loss function were obtained to understand further this novel work on Sr-doped β-Ga<sub>2</sub>O<sub>3</sub> from the first-principles calculation.https://www.mdpi.com/2072-666X/12/4/348first-principlesdensity functional theorypure β-Ga<sub>2</sub>O<sub>3</sub>Sr-doped β-Ga<sub>2</sub>O<sub>3</sub>p-type dopingband structure |
| spellingShingle | Loh Kean Ping Mohd Ambri Mohamed Abhay Kumar Mondal Mohamad Fariz Mohamad Taib Mohd Hazrie Samat Dilla Duryha Berhanuddin P. Susthitha Menon Raihana Bahru First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga<sub>2</sub>O<sub>3</sub> Micromachines first-principles density functional theory pure β-Ga<sub>2</sub>O<sub>3</sub> Sr-doped β-Ga<sub>2</sub>O<sub>3</sub> p-type doping band structure |
| title | First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga<sub>2</sub>O<sub>3</sub> |
| title_full | First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga<sub>2</sub>O<sub>3</sub> |
| title_fullStr | First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga<sub>2</sub>O<sub>3</sub> |
| title_full_unstemmed | First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga<sub>2</sub>O<sub>3</sub> |
| title_short | First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga<sub>2</sub>O<sub>3</sub> |
| title_sort | first principles studies for electronic structure and optical properties of strontium doped β ga sub 2 sub o sub 3 sub |
| topic | first-principles density functional theory pure β-Ga<sub>2</sub>O<sub>3</sub> Sr-doped β-Ga<sub>2</sub>O<sub>3</sub> p-type doping band structure |
| url | https://www.mdpi.com/2072-666X/12/4/348 |
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