The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory

Molybdenite (MoS2) undergoes a transition from an indirect to direct gap semiconductor exhibiting strong photoluminescence when confined in a 2D monolayer. We investigate the effect of interlayer interactions on the band structure and density of states using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof. We show that for the bulk and monolayer systems, our short-range screened hybrid functional produces band gaps in good agreement with experiment. Our functional includes only interlayer interactions of non-van der Waals origin, predicts properties consistent with recent experiments, and provides predictions for few-layered systems.

• NS
  National Science Foundation

  Award: CNS-0821727
• UD
  U.S. Department of Energy

  Award: DE-FG02-09ER16053