Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide

Angeli and MacDonald reported a superlattice-imposed Dirac band in twisted bilayer molybdenum disulphide (tBL MoS 2 ) for small twist angles towards the R M h (parallel) stacking. Using a hierarchical set of theoretical methods, we show that the superlattices differ for twist angles with respect to metastable R M h (0 degrees ) and lowest -energy H h h (60 degrees ) con figurations. When approaching R M h stacking, identical domains with opposite spatial orientation emerge. They form a honeycomb superlattice, yielding Dirac bands and a lateral spin texture distribution with opposite -spin -occupied K and K ' valleys. Small twist angles towards the H h h con figuration (60 degrees ) generate H h h and H X h stacking domains of different relative energies and, hence, different spatial extensions. This imposes a symmetry break in the moir & eacute; cell, which opens a gap between the two top -valence bands, which become flat already for relatively small moir & eacute; cells. The superlattices impose electronic superstructures resembling graphene and hexagonal boron nitride into trivial semiconductor MoS 2 .