Electron transport and thermoelectric performance of defected monolayer MoS2

Abstract

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. The results presented open up a new window for the use of monolayer MoS₂ in electronic devices, thermal management and thermoelectric devices.