Intrinsic Thermal conductivities of monolayer transition metal dichalcogenides MX(2) (M = Mo, W; X = S, Se, Te)

The successful synthesis of the single to few layer transition metal dichalcogenides has opened a new era in the nanoelectronics. For their efficient implementations in the electronic devices while taking care of their overheating issues, the characterization of their thermal transport properties is extremely vital. So, we have systematically investigated the thermal transport properties of monolayer transition metal dichalcogenides MX(2) (M = Mo, W; X = S, Se, Te) by combining the first-principles calculations with Boltzmann transport equation. We find that monolayer WTe(2) possesses the lowest lattice thermal conductivity κ(L) (33:66 Wm(−1)K(−1) at 300 K) among these six semiconducting materials, in contrast to the highest κ(L) (113:97 Wm(−1)K(−1) at 300 K) of WS(2) among them. Further analyses reveal that the higher (lower) anharmonic and isotopic scatterings together with the lower (higher) phonon group velocities lead to the lowest (highest) value of κ(L) in WTe(2) (WS(2)) monolayer. In addition, we have also calculated the cumulative thermal conductivity κ(C) as a function of mean free path, which indicates that the nanostructures with the length of about 400 nm would reduce κ(L) drastically. These results offer important understanding from thermal conductivity point of view to design the 2D transition metal dichalcogenides MX(2) (M = Mo, W; X = S, Se, Te) electronics.