Theoretical study on strain induced variations in electronic properties of 2H-MoS2 bilayer sheets

The strain dependence of the electronic properties of bilayer sheets of 2H-MoS2 is studied using ab initio simulations based on density functional theory. An indirect band gap for bilayer MoS2 is observed for all variations of strain along the basal plane. Several transitions for the indirect band gap are observed for various strains for the bilayer structure. The variation of the band gap and the carrier effective masses for the holes and the electrons for the bilayer MoS2 structure under conditions of uniaxial strain, biaxial strain, as well as uniaxial stress is investigated.