A First Principle Based Investigation on the Effects of Stacking Configuration and Biaxial Strain on the Electronic Properties of Bilayer MoS2

Abstract

In this work, the bi-layer (2L) Molybdenum Di-Sulfide i.e. MoS 2 at different stacking orientation are investigated under applied biaxial strain using first principle calculations. The 2L-MoS 2 has been considered in their natural stacking orientation for 2H-phase as well as in three other artificial stacking orientations achieved through appropriate in-plane rotations and translations of one atomic layer with respect to the other. Furthermore, each stacking orientations of MoS 2 are subjected to biaxial compressive and tensile strains and subsequent modulation of electronic properties in each of these cases are extensively analyzed. In this context, emphasize has been given on the effective masses and energy band-gaps of 2L-MoS 2 structures. The influence of strain on the energy band structures has been analyzed in details from the orbital projections of electronic states near the conduction band minima and valence band maxima.