Quantitative Predictions of the Thermal Conductivity in Transition Metal Dichalcogenides: Impact of Point Defects in MoS₂ and WS₂ Monolayers.

ABSTRACT: Transition metal dichalcogenides are investigated for various applications at the nanoscale because of their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important role. At the same time, these materials often contain relatively large amounts of point defects. Here, we provide a systematic analysis of the impact of intrinsic and selected extrinsic defects on the lattice thermal conductivity of MoS₂ and WS₂ monolayers. We combine Boltzmann transport theory and Green's function-based T-matrix approach for the calculation of scattering rates. The force constants for the defect configurations are obtained from density functional theory calculations via a regression approach, which allows us

SUBMITTER: Mahendran S 

PROVIDER: S-EPMC10839904 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature