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Two-dimensional (2-D) transition metal dichalcogenides (TMDs) have shownnumerous interesting physical and chemical properties, making them promisingmaterials for electronic, optoelectronic, and energy applications. Tuningthermal conductivity of two-dimensional (2-D) materials could expand theirapplicability in many of these fields. In this paper, we propose a strategy ofusing alloying and nanodomains to suppress the thermal conductivity of 2-Dmaterials. To predict the thermal conductivity of 2-D alloy embedded withnanodomains, we employ the Green's function approach to assess the phononscattering strength due to alloying and nanodomain embedding. Ourfirst-principles-driven phonon Boltzmann transport equation calculations showthat the thermal conductivity of single-layer MoS2 can be reduced to less thanone-tenth of its intrinsic thermal conductivity after alloying with W andintroducing nanodomains due to the strong scattering for both high- andlow-frequency phonons. The strategies to further reduce the thermalconductivity are also discussed.

Phonon transport in single-layer Mo1-xWxS2 alloy embedded with WS2 nanodomains