Experimental and Computational Investigation of Layer-Dependent Thermal Conductivities and Interfacial Thermal Conductance of One- to Three-Layer WSe₂

Two-dimensional materials such as graphene and transition metal dichalcogenides (TMDCs) have received extensive research interest and investigations in the past decade. In this research, we used a refined opto-thermal Raman technique to explore the thermal transport properties of one popular TMDC material WSe2, in the single-layer (1L), bilayer (2L), and trilayer (3L) forms. This measurement technique is direct without additional processing to the material, and the absorption coefficient of WSe2 is discovered during the measurement process to further increase this technique’s precision. By comparing the sample’s Raman spectroscopy spectra through two different laser spot sizes, we are able to obtain two parameters—lateral thermal conductivities of 1L–3L WSe2 and the interfacial thermal conductance between 1L–3L WSe2 and the substrate. We also implemented full-atom nonequilibrium molecular dynamics simulations (NEMD) to computationally investigate the thermal conductivities of 1L–3L WSe2 to provide comprehensive evidence and confirm the experimental results. The trend of the layer-dependent lateral thermal conductivities and interfacial thermal conductance of 1L–3L WSe2 is discovered. The room-temperature thermal conductivities for 1L–3L WSe2 are 37 ± 12, 24 ± 12, and 20 ± 6 W/(m·K), respectively. The suspended 1L WSe2 possesses a thermal conductivity of 49 ± 14 W/(m·K). Crucially, the interfacial thermal conductance values between 1L–3L WSe2 and the substrate are found to be 2.95 ± 0.46, 3.45 ± 0.50, and 3.46 ± 0.45 MW/(m2·K), respectively, with a flattened trend starting the 2L, a finding that provides the key information for thermal management and thermoelectric designs.