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arXiv · 2503.03099

Twisting in h-BN bilayers and their angle-dependent properties

Diem Thi-Xuan Dang·Dai-Nam Le·Lilia M. Woods
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Abstract

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.

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Diem Thi-Xuan Dang, Dai-Nam Le, Lilia M. Woods. 2025-03-05. Twisting in h-BN bilayers and their angle-dependent properties. https://doi.org/10.1103/wzz2-pszx

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