  Electronic and thermoelectric properties of a two-dimensional MoS2 monolayer
containing atomic defects are investigated using density functional theory. All
the atomic defects have been found to exhibit endothermic nature. Electronic
structure of MoS2 shows tuneability of band gap with the atomic defects. The
MoS2 vacancy in pristine monolayer makes it magnetic and narrow band gap
semiconductor. The spin-polarized character of the monolayer with defects is
clearly captured by the tunneling current calculated in the STM-like setup. A
relatively low thermal conductivity has been observed in monolayers with
defects as compared to pristine form resulting in enhanced room temperature
figure of merit as high as 6.24 and 1.30 respectively. We believe that our
results open up a new window for the use of monolayer MoS2 in electronic
devices, thermal management and thermoelectric devices.
