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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2408.08716 |
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| _version_ | 1866912186969882624 |
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| author | Xu, Ke Yang, Qiaolin Liu, Wenhao Zhang, Rong Wang, Zhi Ye, Jiandong |
| author_facet | Xu, Ke Yang, Qiaolin Liu, Wenhao Zhang, Rong Wang, Zhi Ye, Jiandong |
| contents | A significant limitation of wide-bandgap materials is their low hole mobility related to localized holes with heavy effective masses ($m_h^*$). We identify in low-symmetric wide-bandgap compounds an anion-anion antibonding coupling (AAAC) effect as the intrinsic factor behind hole localization, which explains the extremely heavy $m_h^*$ and self-trapped hole (STH) formation observed in gallium oxide ($β$-$Ga_{2}O_{3}$). We propose a design principle for achieving light holes by manipulating AAAC, demonstrating that specific strain conditions can reduce $m_h^*$ in $β$-$Ga_{2}O_{3}$ from 4.77 $m_0$ to 0.38 $m_0$, making it comparable to the electron mass (0.28 $m_0$), while also slightly suppresses the formation of self-trapped holes, evidenced by the reduction in the formation energy of hole polarons from -0.57 eV to -0.45 eV under tensile strain. The light holes show significant anisotropy, potentially enabling two-dimensional transport in bulk material. This study provides a fundamental understanding of hole mass enhancement and STH formation in novel wide-bandgap materials and suggest new pathways for engineering hole mobilities. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_08716 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Tailoring light holes in $β$-$Ga_{2}O_{3}$ via Anion-Anion Antibonding Coupling Xu, Ke Yang, Qiaolin Liu, Wenhao Zhang, Rong Wang, Zhi Ye, Jiandong Materials Science Computational Physics A significant limitation of wide-bandgap materials is their low hole mobility related to localized holes with heavy effective masses ($m_h^*$). We identify in low-symmetric wide-bandgap compounds an anion-anion antibonding coupling (AAAC) effect as the intrinsic factor behind hole localization, which explains the extremely heavy $m_h^*$ and self-trapped hole (STH) formation observed in gallium oxide ($β$-$Ga_{2}O_{3}$). We propose a design principle for achieving light holes by manipulating AAAC, demonstrating that specific strain conditions can reduce $m_h^*$ in $β$-$Ga_{2}O_{3}$ from 4.77 $m_0$ to 0.38 $m_0$, making it comparable to the electron mass (0.28 $m_0$), while also slightly suppresses the formation of self-trapped holes, evidenced by the reduction in the formation energy of hole polarons from -0.57 eV to -0.45 eV under tensile strain. The light holes show significant anisotropy, potentially enabling two-dimensional transport in bulk material. This study provides a fundamental understanding of hole mass enhancement and STH formation in novel wide-bandgap materials and suggest new pathways for engineering hole mobilities. |
| title | Tailoring light holes in $β$-$Ga_{2}O_{3}$ via Anion-Anion Antibonding Coupling |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2408.08716 |