Twisting in h-BN bilayers and their angle-dependent properties
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866915442110496768 |
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| author | Dang, Diem Thi-Xuan Le, Dai-Nam Woods, Lilia M. |
| author_facet | Dang, Diem Thi-Xuan Le, Dai-Nam Woods, Lilia M. |
| contents | In this paper, we systematically investigate the structural and electronic properties of twisted h-BN bilayers to understand the role of the twisting angle. Using first-principles methods with relaxation taken into account, we simulate h-BN bilayers with commensurate supercells with the smallest angle being $2.88^{\circ}$ until $60^{\circ}$. We find that the interlayer separation is not constant throughout each bilayer because of the various stacking patterns of AA, AA', AB, AB', and A'B throughout the layers, which also play a significant role in their unique charge redistribution. The calculations for the 110 generated structures show the existence of flat bands in several twisted h-BN bilayers, as well as the emergence of different trends in their properties as a function of the twist angle. These results are useful for establishing a systematic base line of registry-dependent relations for the development of more advanced computational methods to access incommensurate h-BN bilayers. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_03099 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Twisting in h-BN bilayers and their angle-dependent properties Dang, Diem Thi-Xuan Le, Dai-Nam Woods, Lilia M. Materials Science Mesoscale and Nanoscale Physics Strongly Correlated Electrons In this paper, we systematically investigate the structural and electronic properties of twisted h-BN bilayers to understand the role of the twisting angle. Using first-principles methods with relaxation taken into account, we simulate h-BN bilayers with commensurate supercells with the smallest angle being $2.88^{\circ}$ until $60^{\circ}$. We find that the interlayer separation is not constant throughout each bilayer because of the various stacking patterns of AA, AA', AB, AB', and A'B throughout the layers, which also play a significant role in their unique charge redistribution. The calculations for the 110 generated structures show the existence of flat bands in several twisted h-BN bilayers, as well as the emergence of different trends in their properties as a function of the twist angle. These results are useful for establishing a systematic base line of registry-dependent relations for the development of more advanced computational methods to access incommensurate h-BN bilayers. |
| title | Twisting in h-BN bilayers and their angle-dependent properties |
| topic | Materials Science Mesoscale and Nanoscale Physics Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2503.03099 |