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Effects of Biaxial Strain on Phonon Thermal Transport Properties of Monolayer T′-WS2: A First-Principles Study

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Abstract

Two-dimensional (2D) tungsten disulfide (WS2) is attracting increasing attention because of its excellent physical properties. However, the phonon scattering mechanisms of 2D T′-phase WS2 (T′-WS2) are still poorly understood. In this paper, we systematically evaluate the phonon thermal transport properties of monolayer T′-WS2 under different biaxial tensile and compressive strain using first-principles calculations. The lattice thermal conductivity (kl) of monolayer T′-WS2 decreases monotonically with the increase in biaxial strain. The largest reductions are 97.84% (7% tensile strain) and 65.41% (−3% compressive strain). The kl of monolayer T′-WS2 is dominated by acoustic phonon modes and a portion of optical phonon modes (0–8 THz). Moreover, from the analysis of phonon behaviors, the reduction in the kl of monolayer T′-WS2 under biaxial tensile strain is attributed to the decrease in phonon heat capacity, phonon group velocity, and phonon lifetime. However, for the biaxial compressive strain, the reduction in the kl can be attributed to the interaction among the increased phonon heat capacity, relatively complex changes in the phonon group velocity, and the reduced phonon lifetime. Therefore, according to the variations in phonon phase space and Grüneisen parameters, it is evident that the biaxial tensile strain does not have a significant effect on the phase space of monolayer T′-WS2, whereas it has a significant effect on the Grüneisen parameter. This investigation offers valuable insight into the thermal conduction behavior of 2D monolayer T′-WS2.

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Acknowledgments

The authors acknowledge support from the open project of Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials (Anhui University of Technology), Ministry of Education (No. GFST2023KF04), and National Natural Science Foundation of China (No. 12004329).

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Authors and Affiliations

  1. College of Electrical, Energy and Power Engineering, Yangzhou University, Yangzhou, 225127, China

    Bowen Zhang, Hui Tu, Dan Han, Rongxing Cao, Xianghua Zeng & Yuxiong Xue

  2. Innocation Academy for Microsatellites of Chinese Academy of Sciences, Shanghai, 201203, China

    Yulong Cai & Shuai Cui

  3. Innovation Center for Radiation Application, Beijing, 102413, China

    Dan Han, Rongxing Cao & Yuxiong Xue

  4. Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials (Anhui University of Technology), Ministry of Education, Maanshan, 243002, China

    Dan Han

  5. Institute of Special Environments Physical Sciences, Harbin Institute of Technology, Shenzhen, 518055, China

    Lin Zhao

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Zhang, B., Tu, H., Cai, Y. et al. Effects of Biaxial Strain on Phonon Thermal Transport Properties of Monolayer T′-WS2: A First-Principles Study. J. Electron. Mater. 53, 733–742 (2024). https://doi.org/10.1007/s11664-023-10805-z

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