Strain effects on effective masses for MoS2 monolayers

Abstract

We have studied the effects of both intrinsic and external factors, such as strain, substrate and electric field, over a MoS2 monolayer, via DFT simulations. From these simulations we computed the system's bandstructure and evaluate the bandgap values, extracting the effective masses as well. Our calculations show a transition between direct and indirect gaps when strain is applied, and also that the bandstructure is barely affected by the presence of a substrate or an external electric field with values up to 1 V/Å.