Tunable band gaps in bilayer transition-metal dichalcogenides

We investigate band-gap tuning in bilayer transition-metal dichalcogenides by external electric fields applied perpendicular to the layers. Using density functional theory, we show that the fundamental band gap of MoS${}_{2}$, MoSe${}_{2}$, MoTe${}_{2}$, and WS${}_{2}$ bilayer structures continuously decreases with increasing applied electric fields, eventually rendering them metallic. We interpret our results in the light of the giant Stark effect and obtain a robust relationship, which is essentially characterized by the interlayer spacing, for the rate of change of band gap with applied external field. Our study expands the known space of layered materials with widely tunable band gaps beyond the classic…

• NS
  National Science Foundation