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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2410.14100 |
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| _version_ | 1866912178497388544 |
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| author | Costa-Amaral, Rafael Bae, Soungmin Huyen, Vu Thi Ngoc Kumagai, Yu |
| author_facet | Costa-Amaral, Rafael Bae, Soungmin Huyen, Vu Thi Ngoc Kumagai, Yu |
| contents | Two-dimensional (2D) $β$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type conductivity and dopability remains unclear. In this study, we investigate the intrinsic and extrinsic point defects in monolayer and bilayer $β$-TeO$_2$, the latter of which has been experimentally synthesized, using the HSE+D3 hybrid functional. Our results reveal that most intrinsic defects are unlikely to contribute to $p$-type doping in 2D $β$-TeO$_2$. Moreover, Si contamination could further impair $p$-type conductivity. Since the point defects do not contribute to $p$-type conductivity, we propose two possible mechanisms for hole conduction: hopping conduction via localized impurity states, and substrate effects. We also explored substitutional $p$-type doping in 2D $β$-TeO$_2$ with 10 trivalent elements. Among these, the Bi dopant is found to exhibit a relatively shallow acceptor transition level. However, most dopants tend to introduce deep localized states, where hole polarons become trapped at Te's lone pairs. Interestingly, monolayer $β$-TeO$_2$ shows potential advantages over bilayers due to reduced self-compensation effects for $p$-type dopants. These findings provide valuable insights into defect engineering strategies for future electronic applications involving 2D $β$-TeO$_2$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_14100 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Exploring Intrinsic and Extrinsic $p$-type Dopability of Atomically Thin $β$-TeO$_2$ from First Principles Costa-Amaral, Rafael Bae, Soungmin Huyen, Vu Thi Ngoc Kumagai, Yu Mesoscale and Nanoscale Physics Materials Science Two-dimensional (2D) $β$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type conductivity and dopability remains unclear. In this study, we investigate the intrinsic and extrinsic point defects in monolayer and bilayer $β$-TeO$_2$, the latter of which has been experimentally synthesized, using the HSE+D3 hybrid functional. Our results reveal that most intrinsic defects are unlikely to contribute to $p$-type doping in 2D $β$-TeO$_2$. Moreover, Si contamination could further impair $p$-type conductivity. Since the point defects do not contribute to $p$-type conductivity, we propose two possible mechanisms for hole conduction: hopping conduction via localized impurity states, and substrate effects. We also explored substitutional $p$-type doping in 2D $β$-TeO$_2$ with 10 trivalent elements. Among these, the Bi dopant is found to exhibit a relatively shallow acceptor transition level. However, most dopants tend to introduce deep localized states, where hole polarons become trapped at Te's lone pairs. Interestingly, monolayer $β$-TeO$_2$ shows potential advantages over bilayers due to reduced self-compensation effects for $p$-type dopants. These findings provide valuable insights into defect engineering strategies for future electronic applications involving 2D $β$-TeO$_2$. |
| title | Exploring Intrinsic and Extrinsic $p$-type Dopability of Atomically Thin $β$-TeO$_2$ from First Principles |
| topic | Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2410.14100 |