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Two-dimensional transition metal dichalcogenides (TMDCs) are findingpromising electronic and optical applications due to their unique properties.In this letter, we systematically study the phonon transport and thermalconductivity of eight semiconducting single-layer TMDCs, MX2 (M=Mo, W, Zr andHf, X=S and Se), by using the first-principles-driven phonon Boltzmanntransport equation approach. The validity of the single-mode relaxation timeapproximation to predict the thermal conductivity of TMDCs is assessed bycomparing the results with the iterative solution of the phonon Boltzmanntransport equation. We find that the phononic thermal conductivities of 2H-typeTMDCs are above 50 W/mK at room temperature while the thermal conductivityvalues of the 1T-type TMDCs are much lower, when the size of the sample is 1{\mu}m. A very high thermal conductivity value of 142 W/mK was found insingle-layer WS2. The large atomic weight difference between W and S leads to avery large phonon bandgap which in turn forbids the scattering between acousticand optical phonon modes and thus resulting in very long phonon relaxationtime.

Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study