Structural classification of boron nitride twisted bilayers and ab initio investigation of their stacking-dependent electronic structure

Abstract

Since the discovery of superconductive twisted bilayer graphene which initiated the field of twistronics, moiré systems have not ceased to exhibit fascinating properties. We demonstrate that in boron nitride twisted bilayers, for a given moiré periodicity, there are five different stackings which preserve the monolayer hexagonal symmetry (i.e. the invariance upon rotations of 120°) and not only two as always discussed in literature. We introduce some definitions and a nomenclature that identify unambiguously the twist angle and the stacking sequence of any hexagonal bilayer with order-3 rotation symmetry. Moreover, we employ density functional theory to study the evolution of the band structure as a function of the twist angle for each of the five stacking sequences of boron nitride bilayers. We show that the gap is indirect at any angle and in any stacking, and identify features that are conserved within the same stacking sequence irrespective of the angle of twist.