Investigation of electronic structure and optoelectronic properties of Si-doped <i>β</i>-Ga<sub>2</sub>O<sub>3 </sub>using GGA+<i>U</i> method based on first-principle Article Swipe
YOU?
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· 2023
· Open Access
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· DOI: https://doi.org/10.7498/aps.73.20231147
In this work, the formation energy, band structure, state density, differential charge density and optoelectronic properties of undoped β-Ga2O3 and Si doped β-Ga2O3 are calculated by using GGA+U method based on density functional theory. The results show that the Si-substituted tetrahedron Ga(1) is more easily synthesized experimentally, and the obtained β-Ga2O3 band gap and Ga-3d state peak are in good agreement with the experimental results, and the effective doping is more likely to be obtained under oxygen-poor conditions. After Si doping, the total energy band moves toward the low-energy end, and Fermi level enters the conduction band, showing n-type conductive characteristic. The Si-3s orbital electrons occupy the bottom of the conduction band, the degree of electronic occupancy is strengthened, and the conductivity is improved. The results from dielectric function ε2(ω) show that with the increase of Si doping concentration, the ability to stimulate conductive electrons first increases and then decreases, which is in good agreement with the quantitative analysis results of conductivity. The optical band gap increases and the absorption band edge rises slowly with the increase of Si doping concentration. The results of absorption spectra show that Si-doped β-Ga2O3 has the ability to realize the strong deep ultraviolet photoelectric detection. The calculated results provide a theoretical reference for further implementing the experimental investigation and the optimization innovation of Si-doped β-Ga2O3 and relative device design.
Related Topics
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.7498/aps.73.20231147
- https://wulixb.iphy.ac.cn/pdf-content/10.7498/aps.73.20231147.pdf
- OA Status
- diamond
- Cited By
- 2
- References
- 46
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4387442902
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4387442902Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.7498/aps.73.20231147Digital Object Identifier
- Title
-
Investigation of electronic structure and optoelectronic properties of Si-doped <i>β</i>-Ga<sub>2</sub>O<sub>3 </sub>using GGA+<i>U</i> method based on first-principleWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-10-10Full publication date if available
- Authors
-
Yingnan Zhang, Min Zhang, Pai Zhang, Wenbo HuList of authors in order
- Landing page
-
https://doi.org/10.7498/aps.73.20231147Publisher landing page
- PDF URL
-
https://wulixb.iphy.ac.cn/pdf-content/10.7498/aps.73.20231147.pdfDirect link to full text PDF
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YesWhether a free full text is available
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diamondOpen access status per OpenAlex
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https://wulixb.iphy.ac.cn/pdf-content/10.7498/aps.73.20231147.pdfDirect OA link when available
- Concepts
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Doping, Band gap, Fermi level, Materials science, Physics, Electron, Condensed matter physics, Quantum mechanicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
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2Total citation count in OpenAlex
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2025: 2Per-year citation counts (last 5 years)
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46Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.Si-substituted | 39 |
| abstract_inverted_index.concentration, | 138 |
| abstract_inverted_index.concentration. | 180 |
| abstract_inverted_index.optoelectronic | 14 |
| abstract_inverted_index.characteristic. | 100 |
| abstract_inverted_index.experimentally, | 46 |
| abstract_inverted_index.GGA+<i>U</i> | 27 |
| abstract_inverted_index.<i>ε</i><sub>2</sub>(<i>ω</i>) | 129 |
| abstract_inverted_index.<i>β</i>-Ga<sub>2</sub>O<sub>3</sub> | 18, 22, 50, 189, 220 |
| cited_by_percentile_year.max | 97 |
| cited_by_percentile_year.min | 95 |
| countries_distinct_count | 0 |
| institutions_distinct_count | 4 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/7 |
| sustainable_development_goals[0].score | 0.5 |
| sustainable_development_goals[0].display_name | Affordable and clean energy |
| citation_normalized_percentile.value | 0.41519821 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |