Double moire commensuration strains in twisted trilayer hexagonal boron nitride

We obtain the double moire commensuration strains in trilayer hexagonal boron nitride (t3BN) systems by relaxing the atomic positions with interatomic forces modeled through pairwise classical force fields using the LAMMPS molecular dynamics code. We can distinguish three relative alignments of the hBN layers for the two interfaces thanks to the polarity of the B and N sublattice atoms. Our lattice relaxation calculations show that when the twist angle of one interface is fixed, the t3BN systems have total energy minima when the two moire patterns are commensurate, i.e. when their angles are aligned and they have the same period. We calculate the sliding energy landscapes for the commensurate moire pattern geometries to predict the most probable local stacking atomic structure in experimental devices.