Electric Field Tuning of Band Offsets in Transition Metal Dichalcogenides

Abstract: We use first-principles calculations to investigate the band structure evolution of W$X_2$/Mo$X_2$ ($X$ = S, Se) heterobilayers under a perpendicular electric field. We characterize the extent to which the type-II band alignment in these compounds can be tuned or inverted electrostatically. Our results demonstrate two effects of stacking configuration. First, different stackings produce different net dipole moments, resulting in band offset variations that are larger than 0.1 eV. Second, based on symmetry constraints that depend on stacking, a perpendicular electric field may hybridize W$X_2$ and Mo$X_2$ bands that cross at the Brillouin Zone corner $K$. Our results suggest that external electric fields can be used to tune the physics of intralayer and interlayer excitons in heterobilayers of transition metal dichalcogenides.