Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
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arXiv
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| Format: | Preprint |
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2025
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| author | Ghosh, Arghya Jana, Subrata Hossain, Manoar Rani, Dimple Śmiga, Szymon Samal, Prasanjit |
| author_facet | Ghosh, Arghya Jana, Subrata Hossain, Manoar Rani, Dimple Śmiga, Szymon Samal, Prasanjit |
| contents | Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their unique screening compared to their bulk counterparts. Additionally, accurate treatment of the dielectric response is crucial for developing and applying screened-exchange dielectric-dependent range-separated hybrid functionals (SE-DD-RSH) for vdW materials. In this work, we introduce a SE-DD-RSH functional to the 2D vdW materials like MoS2, WS2, hBN, black phosphorus (BP), and \b{eta}-InSe. By accounting for in-plane and out-of-plane dielectric responses, our method achieves accuracy comparable to advanced many-body techniques like G0 W0 and BSE@G0 W0 at a lower computational cost. We demonstrate improved band gap predictions and optical absorption spectra for both bulk and layered structures, including some heterostructures like MoS2/WS2 . This approach offers a practical and precise tool for exploring electronic and optical phenomena in 2D materials, paving the way for efficient computational studies of layered systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_17261 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional Ghosh, Arghya Jana, Subrata Hossain, Manoar Rani, Dimple Śmiga, Szymon Samal, Prasanjit Materials Science Mesoscale and Nanoscale Physics Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their unique screening compared to their bulk counterparts. Additionally, accurate treatment of the dielectric response is crucial for developing and applying screened-exchange dielectric-dependent range-separated hybrid functionals (SE-DD-RSH) for vdW materials. In this work, we introduce a SE-DD-RSH functional to the 2D vdW materials like MoS2, WS2, hBN, black phosphorus (BP), and \b{eta}-InSe. By accounting for in-plane and out-of-plane dielectric responses, our method achieves accuracy comparable to advanced many-body techniques like G0 W0 and BSE@G0 W0 at a lower computational cost. We demonstrate improved band gap predictions and optical absorption spectra for both bulk and layered structures, including some heterostructures like MoS2/WS2 . This approach offers a practical and precise tool for exploring electronic and optical phenomena in 2D materials, paving the way for efficient computational studies of layered systems. |
| title | Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2505.17261 |