Strain Driven Anomalous Anisotropic Enhancement in the Thermoelectric Performance of monolayer MoS$_{2}$ (2203.12991v2)

Abstract: First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$2$. Modifications in the electronic and phononic transport properties, under two anisotropic uniaxial strains along the armchair (AC) and zigzag (ZZ) directions, have been explored in detail. Considering the intrinsic carrier-phonon scattering, we found that the charge carrier mobility ($\mu$) and relaxation time ($\tau$) increase remarkably for strains along the ZZ direction. Concomitantly, strain along the ZZ direction significantly reduces the lattice thermal conductivity ($\kappa\text{L}$) of ML-MoS$2$. The combined effect of shortened phonon relaxation time and group velocity, and the reduced Debye temperature is found to be the driving force behind the lowering of $\kappa\text{L}$. The large reduction in $\kappa_\text{L}$ and increase in $\tau$, associated with the strains along the ZZ direction, act in unison to result in enhanced efficiency and hence, improved thermoelectric performance. Nearly $150\%$ enhancement in the thermoelectric efficiency can be achieved with the optimal doping concentration. We, therefore, highlight the significance of in-plane tensile strains, in general, and strains along the ZZ direction, in particular, in improving the thermoelectric performance of ML-MoS$_2$.