Saved in:
| Main Authors: | , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2412.14582 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866913618679824384 |
|---|---|
| author | Guo, Miaomiao Li, Yuanchang |
| author_facet | Guo, Miaomiao Li, Yuanchang |
| contents | The crystal structure, stability, electronic and optical properties of the Ta$_2$NiSe$_5$ monolayer have been investigated using first-principles calculations in combination with the Bethe-Salpeter equation. The results show that it is feasible to directly exfoliate a Ta$_2$NiSe$_5$ monolayer from the low-temperature monoclinic phase. The monolayer is stable and behaves as a normal narrow-gap semiconductor with neither spontaneous excitons nor non-trivial topology. Despite the quasi-particle and optical gaps of only 266 and 200 meV, respectively, its optically-active exciton has a binding energy up to 66 meV and can exist at room temperature. This makes it valuable for applications in infrared photodetection, especially its inherent in-plane anisotropy adds to its value in polarization sensing. It is also found that the inclusion of spin-orbit coupling is theoretically necessary to properly elucidate the optical and excitonic properties of monolayer. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_14582 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electronic and Optical Properties of Ta$_2$NiSe$_5$ Monolayer: A First-principles Study Guo, Miaomiao Li, Yuanchang Materials Science The crystal structure, stability, electronic and optical properties of the Ta$_2$NiSe$_5$ monolayer have been investigated using first-principles calculations in combination with the Bethe-Salpeter equation. The results show that it is feasible to directly exfoliate a Ta$_2$NiSe$_5$ monolayer from the low-temperature monoclinic phase. The monolayer is stable and behaves as a normal narrow-gap semiconductor with neither spontaneous excitons nor non-trivial topology. Despite the quasi-particle and optical gaps of only 266 and 200 meV, respectively, its optically-active exciton has a binding energy up to 66 meV and can exist at room temperature. This makes it valuable for applications in infrared photodetection, especially its inherent in-plane anisotropy adds to its value in polarization sensing. It is also found that the inclusion of spin-orbit coupling is theoretically necessary to properly elucidate the optical and excitonic properties of monolayer. |
| title | Electronic and Optical Properties of Ta$_2$NiSe$_5$ Monolayer: A First-principles Study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2412.14582 |