Effect of biaxial strain on electronic transport coefficients of monolayer MoS2

Abstract

The effect of biaxial strain on the electronic transport coefficients of monolayer MoS2 (both p and n-type) are studied. The electronic band structure calculations are done by Density Functional Theory based Quantum Espresso software and transport coefficients are calculated using BoltzTrap code. The electronic band structure is sensitive to biaxial strain which leads to the modulation of transport coefficients under strain. This variation of transport coefficients with respect to carrier concentration are investigated at room temperature on application of biaxial strain. It is found that for n-type monolayer, compressive strain enhances the Seebeck coefficient which further improves the power factor. However, for p-type monolayer, the Seebeck coefficient and power factor decrease on applying both types of strain. In both types of monolayer, the electrical conductivity changes by a very small amount under strain. These results show that, n-type monolayer MoS2 could be used as an efficient thermoelectric materialunder compressive strain.