Role of Dimensionality on Excitonic Properties of BiSeI using Many-body Perturbative Approaches
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| Format: | Preprint |
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2025
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| _version_ | 1866910878707744768 |
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| author | Monga, Sanchi Bhattacharya, Saswata |
| author_facet | Monga, Sanchi Bhattacharya, Saswata |
| contents | The mechanical exfoliation of two-dimensional materials has sparked significant interest in the study of low-dimensional structures. In this work, we investigate the bulk and low-dimensional derivatives of BiSeI, a quasi-one-dimensional anisotropic crystal known for its remarkable stability and novel electronic properties. Using the density functional theory and many-body perturbation theory, we examine the influence of dimensionality on their electronic, optical, and excitonic properties. Quasi-particle $\mathit{G_0W_0}$ calculations reveal a significant increase in the band gap with a decrease in dimensionality, driven by quantum confinement effects and reduced dielectric screening. By solving the Bethe-Salpeter equation, we identify a transition from weakly bound Wannier-Mott excitons in bulk BiSeI to strongly bound excitons its low-dimensional forms. These structures feature band gaps spanning the infrared to the visible spectrum and exhibit large exciton binding energies, making them promising for next-generation optoelectronics and excitonic applications. Our findings provide a theoretical foundation for future experimental studies on BiSeI and its low-dimensional counterparts. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_13020 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Role of Dimensionality on Excitonic Properties of BiSeI using Many-body Perturbative Approaches Monga, Sanchi Bhattacharya, Saswata Materials Science The mechanical exfoliation of two-dimensional materials has sparked significant interest in the study of low-dimensional structures. In this work, we investigate the bulk and low-dimensional derivatives of BiSeI, a quasi-one-dimensional anisotropic crystal known for its remarkable stability and novel electronic properties. Using the density functional theory and many-body perturbation theory, we examine the influence of dimensionality on their electronic, optical, and excitonic properties. Quasi-particle $\mathit{G_0W_0}$ calculations reveal a significant increase in the band gap with a decrease in dimensionality, driven by quantum confinement effects and reduced dielectric screening. By solving the Bethe-Salpeter equation, we identify a transition from weakly bound Wannier-Mott excitons in bulk BiSeI to strongly bound excitons its low-dimensional forms. These structures feature band gaps spanning the infrared to the visible spectrum and exhibit large exciton binding energies, making them promising for next-generation optoelectronics and excitonic applications. Our findings provide a theoretical foundation for future experimental studies on BiSeI and its low-dimensional counterparts. |
| title | Role of Dimensionality on Excitonic Properties of BiSeI using Many-body Perturbative Approaches |
| topic | Materials Science |
| url | https://arxiv.org/abs/2503.13020 |