First-Principles Investigation on Thermal Transport Properties of Monolayer WS2

Abstract

Abstract: As one kind of layered transition metal sulfides, Two-dimensional WS₂ has attracted much attention because of its special layered structure, tunable band gap and stable physicochemical properties. Combining Boltzmann transport equation (BTE) and density functional theory (DFT), the phonon transport properties of monolayer WS₂ were investigated by first-principles. The harmonic and anharmonic effects of phonons to the lattice thermal conductivity of WS₂ were analyzed. The critical mean free path of phonon for WS₂ was calculated, which demonstrated that the thermal conductivity of WS₂ could be regulated by adjusting the frequency. The results show that the intrinsic lattice thermal conductivity of monolayer WS₂ is 149.12 W/(m·K) at 300 K, and it will decrease with the increase of temperature. The acoustic phonon branches play a major role among all phonon branches to the total thermal conductivity of monolayer WS₂, especially the longitudinal acoustic (LA) branch whose contribution percentage is 44.28%. There is a big band gap (no scattering) between the acoustic and optical branches, which is found to be responsible for the higher lattice thermal conductivity of monolayer WS₂. This investigation could provide a reference and theoretical guidance for the design and improvement of monolayer WS₂ based nano-electronic devices.

Key words: WS₂, layered transition metal sulfide, phonon, thermal transport property, first-principle, harmonic effect, lattice thermal conductivity

CLC Number:

TB34
O469

GUAN Bin, LIU Yuanchao, ZHANG Houliang, ZHONG Jianbin, SHAO Ke, JIANG Xuhao, XU Yifan. First-Principles Investigation on Thermal Transport Properties of Monolayer WS₂[J]. Journal of Synthetic Crystals, 2023, 52(2): 289-297.

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First-Principles Investigation on Thermal Transport Properties of Monolayer WS₂

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