Solitons in binary compounds with stacked two-dimensional honeycomb lattices

Muten, James and Frankland, Louise and McCann, Edward (2024) Solitons in binary compounds with stacked two-dimensional honeycomb lattices. Physical Review B: Condensed Matter and Materials Physics, 109 (16): 165416. ISSN 1098-0121

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Abstract

We model the electronic properties of thin films of binary compounds with stacked layers where each layer is a two-dimensional honeycomb lattice with two atoms per unit cell. The two atoms per cell are assigned different onsite energies in order to consider six different stacking orders: ABC, ABA, AA, ABC', ABA', and AA'. Using a minimal tight-binding model with nearest-neighbor hopping, we consider whether a fault in the texture of onsite energies in the vertical, stacking direction supports localized states, and we find localized states within the bulk band gap for ABC, ABA, and AA' stacking. Depending on the stacking type, parameter values, and whether the soliton is atomically sharp or a smooth texture, there are a range of different band structures including soliton bands that are either isolated or that hybridize with other states, such as surface states, and soliton bands that are either dispersive or flat, the latter yielding narrow features in the density of states. We discuss the relevance of our results to specific materials including graphene, hexagonal boron nitride and other binary compounds.