2025/03/05 by Dang, Diem Thi-Xuan, Le, Dai-Nam, Woods, Lilia M.
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Strongly Correlated Electrons (cond-mat.str-el)
paper · doi:10.48550/arxiv.2503.03099
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∘ until 60∘. 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.