Indirect–direct bandgap transition and gap width tuning in bilayer MoS2 superlattices

Using the band-folding analysis and the first-principles method, we have carefully studied the electronic properties of the bilayer MoS2 superlattices. In the (N,M) bilayer MoS2 superlattice, the bottom of the conduction band could be folded from K to Г points resulting in the direct bandgap semiconductor if both N and M are integer multiple of 3. Furthermore, the gap width could be tuned by the in-plane stretching and the perpendicular compressing. These studies could pave the path for designing the direct bandgap nanostructures and tuning their gap width toward the applications in the high-performance photoelectronic devices.