Strain driven anomalous anisotropic enhancement in the thermoelectric performance of monolayer MoS2.

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 (μ) and relaxation time (τ) increase remarkably for strains along the ZZ direction. Concomitantly, strain along the ZZ direction significantly reduces the lattice thermal conductivity (κ 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 κ L. The large reduction in κ L and increase in τ , 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. [Display omitted] • DFT based study on the strain engineered thermoelectric performance of ML-MoS 2. • Tensile strain driven anisotropic enhancement in the thermoelectric efficiency. • Charge carrier mobility and relaxation time increases remarkably with strain. • Significant strain induced reduction in lattice thermal conductivity. • Tensile strain along the zigzag direction in particular results in large increase in ZT. [ABSTRACT FROM AUTHOR]