High Photovoltaic Efficiency in Bulk-Stacked One-Dimensional GeSe$_{2}$ van der Waals Crystal
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866912894395875328 |
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| author | Kang, Seoung-Hun Kim, Youngjae Jang, Bo Gyu Kim, Sejoong |
| author_facet | Kang, Seoung-Hun Kim, Youngjae Jang, Bo Gyu Kim, Sejoong |
| contents | Germanium diselenide (GeSe$_{2}$) has recently attracted substantial interest as a rare example of one-dimensional (1D) van der Waals material. Here, we investigate the photovoltaic potential of bulk-stacked GeSe$_{2}$ chains using first-principles calculations within the $GW0$ approximation and the Bethe-Salpeter equation (BSE) to capture quasiparticle and excitonic effects. The bulk GeSe$_{2}$ exhibits indirect GW band gaps of 1.92 eV (type-I) and 1.08 eV (type-II). Optical calculations show markedly stronger visible-light absorption in type-II, yielding a spectroscopically limited maximum efficiency (SLME) of ~25.6% at a 0.5 $μ$m thickness. Phonon and room-temperature ab initio molecular dynamics analyses indicate that type-II is dynamically stable, whereas type-I shows imaginary phonon modes, suggesting a propensity for structural distortion. These results identify type-II GeSe2 as a promising stable absorber for thin-film photovoltaics with enhanced flexibility compared to typical 2D vdW systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_09688 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | High Photovoltaic Efficiency in Bulk-Stacked One-Dimensional GeSe$_{2}$ van der Waals Crystal Kang, Seoung-Hun Kim, Youngjae Jang, Bo Gyu Kim, Sejoong Materials Science Germanium diselenide (GeSe$_{2}$) has recently attracted substantial interest as a rare example of one-dimensional (1D) van der Waals material. Here, we investigate the photovoltaic potential of bulk-stacked GeSe$_{2}$ chains using first-principles calculations within the $GW0$ approximation and the Bethe-Salpeter equation (BSE) to capture quasiparticle and excitonic effects. The bulk GeSe$_{2}$ exhibits indirect GW band gaps of 1.92 eV (type-I) and 1.08 eV (type-II). Optical calculations show markedly stronger visible-light absorption in type-II, yielding a spectroscopically limited maximum efficiency (SLME) of ~25.6% at a 0.5 $μ$m thickness. Phonon and room-temperature ab initio molecular dynamics analyses indicate that type-II is dynamically stable, whereas type-I shows imaginary phonon modes, suggesting a propensity for structural distortion. These results identify type-II GeSe2 as a promising stable absorber for thin-film photovoltaics with enhanced flexibility compared to typical 2D vdW systems. |
| title | High Photovoltaic Efficiency in Bulk-Stacked One-Dimensional GeSe$_{2}$ van der Waals Crystal |
| topic | Materials Science |
| url | https://arxiv.org/abs/2602.09688 |