Interlayer coupling in commensurate and incommensurate bilayer structures of transition-metal dichalcogenides

Abstract

The interlayer couplings in commensurate and incommensurate bilayer structures of transition metal dichalcogenides are investigated with perturbative treatment. The interlayer coupling in \pm K valleys can be decomposed into a series of hopping terms with distinct phase factors. In H-type and R-type commensurate bilayers, the interference between the three main terms leads to a sensitive dependence of the interlayer coupling strength on the translation. The magnitudes of the main hopping terms are found to some dozen of meV by fitting to the ab initio results. The interlayer couplings in \Gamma valley of valence band and Q valley of conduction band are also studied. The obtained strong coupling strengths of several hundred meV can play important roles in mediating the ultrafast interlayer charge transfer in heterobilayers of transition metal dichalcogenides.