Biaxial strain-induced enhancement in the thermoelectric performance of monolayer WSe₂

The effects of biaxial strain on the electronic structure and thermoelectric properties of monolayer WSe₂ have been investigated by using first-principles calculations and the semi-classical Boltzmann transport theory. The electronic band gap decreases under strain, and the band structure near the Fermi level of monolayer WSe₂ is modified by the applied biaxial strain. Furthermore, the doping dependence of the thermoelectric properties of n-and p-doped monolayer WSe₂ under biaxial strain is estimated. The obtained results show that the power factor of n-doped monolayer WSe₂ can be increased by compressive strain while that of p-doping can be increased with tensile strain. Strain engineering thus provides a direct method to control the electronic and thermoelectric properties in these two-dimensional transition metal dichalcogenides materials.