Impact of Transition Metal Doping on Thermal and Electrical Properties of T'-WS₂ Monolayer

Abstract Recently, transition metal dichalcogenide (TMDCs) monolayers have garnered significant interest due to their unique physical properties. Hence, this study investigates the thermal and electrical properties of T'-WS 2 monolayers doping with transition metal atoms (Mo and Cr) through first-principles calculations. The research results show that the lattice thermal conductivities of the four doped monolayers (Mo1-WS 2 , Mo2-WS 2 , Cr1-WS 2 , and Cr2-WS 2 ) at 300 K are significantly reduced by 55.49%-58.67% compared to the pristine T'-WS 2 monolayer. Metal atom doping will affect the thermal conductivity through a synergistic effect in phonon heat capacity, phonon lifetime, and phonon group velocity. Moreover, doping Cr and Mo atoms can transform the pristine T'-WS 2 monolayer into a direct bandgap semiconductor, and Cr atom doping exhibits a stronger electronic modulation capability than Mo atom doping. The total density of states near the Fermi level in the Cr doped system is significantly enhanced, increasing by orders of magnitude compared to the T'-WS 2 monolayer. Our findings display the impact of Mo and Cr doping on the phonon heat transport and electronic properties of the T'-WS 2 monolayer, which would provide key data support for TMDCs based electronic devices.