Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866916821242740736 |
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| author | Liu, Yujie Navid, Ishtiaque Ahmed Mi, Zetian Kioupakis, Emmanouil |
| author_facet | Liu, Yujie Navid, Ishtiaque Ahmed Mi, Zetian Kioupakis, Emmanouil |
| contents | Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniques. However, theoretical insights into defect-related optical absorption and emission phenomena in these materials remain scarce. Here, we apply hybrid density functional theory to systematically explore the role of substitutional bismuth atoms on both cationic $\mathrm{Bi_{Ga}}$ and anionic $\mathrm{Bi_{N}}$ sites in Bi-incorporated GaN, as well as their complexes with native vacancies. Our calculations reveal that the charge-compensated defect complexes $(\mathrm{Bi_{N}} + \mathrm{V_{Ga}})^{3-}$ and $(\mathrm{Bi_{N}} + \mathrm{V_{Ga}})^{3+}$ stabilize anionic bismuth incorporation, accounting for the experimentally observed absorption peaks at ~1.11 eV and ~3.17 eV. We further uncover the origins of the reported band-edge emissions near 2.0 eV and 2.5 eV by examining various charge states of $\mathrm{Bi_{Ga}}$ and $\mathrm{Bi_{N}}$ centers. Our findings elucidate the defect-level physics of Bi-doped GaN and provide practical guidelines for controlling the incorporation of Bi into GaN. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_01346 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption Liu, Yujie Navid, Ishtiaque Ahmed Mi, Zetian Kioupakis, Emmanouil Materials Science Computational Physics Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniques. However, theoretical insights into defect-related optical absorption and emission phenomena in these materials remain scarce. Here, we apply hybrid density functional theory to systematically explore the role of substitutional bismuth atoms on both cationic $\mathrm{Bi_{Ga}}$ and anionic $\mathrm{Bi_{N}}$ sites in Bi-incorporated GaN, as well as their complexes with native vacancies. Our calculations reveal that the charge-compensated defect complexes $(\mathrm{Bi_{N}} + \mathrm{V_{Ga}})^{3-}$ and $(\mathrm{Bi_{N}} + \mathrm{V_{Ga}})^{3+}$ stabilize anionic bismuth incorporation, accounting for the experimentally observed absorption peaks at ~1.11 eV and ~3.17 eV. We further uncover the origins of the reported band-edge emissions near 2.0 eV and 2.5 eV by examining various charge states of $\mathrm{Bi_{Ga}}$ and $\mathrm{Bi_{N}}$ centers. Our findings elucidate the defect-level physics of Bi-doped GaN and provide practical guidelines for controlling the incorporation of Bi into GaN. |
| title | Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2507.01346 |