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First-principles study on the properties of Cu-doped in 2H-WSe2

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Abstract

The structural, mechanical, thermodynamic and electronic properties of Cu substitution for W and Se as well as intercalated Cu in 2H-WSe2 have been investigated by first-principles calculation. The stability of the doped structures is inferior than the pure 2H-WSe2 and CuW7Se16 is unstable according to the phonon spectrum. After doping, the elastic moduli decrease for both Cu substitution structures, but increase for the intercalated structure. Cu doping can greatly affect the brittle property because the substituted structures exhibit a ductile property while the intercalated structure still exhibits a brittle property. They are all anisotropic, and CuW7Se16 exhibits the largest degree of anisotropic among them. Cu substitution can effectively reduce the Debye temperature and minimum thermal conductivity, in which CuW7Se16 has the lowest values. Cu doping transformed the semiconductor nature to semimetal. All crystals are non-magnetic and new covalent bonds are formed for Cu-doped structures.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grant No. 51572190) and the Tianjin Science and Technology Program (Grant No. 22KPXMRC00020).

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Authors and Affiliations

  1. Department of Applied Physics, Tianjin University of Commerce, Tianjin, 300134, People’s Republic of China

    Min Liu, Yali Tian, Lifang Zhang & Yan Zhou

  2. Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Department of Applied Physics, Faculty of Science, Institute of Advanced Materials Physics, Tianjin University, Tianjin, 300072, People’s Republic of China

    Ping Wu

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Contributions

Min Liu: Formal analysis, Writing review and editing. Yali Tian: Investigation, Methodology. Lifang Zhang: Methodology, Analysis, Writing review. Yan Zhou: Resources, Supervision. Ping Wu: Resources, Supervision. All authors analyzed and discussed the results and contributed to the final manuscript.

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Correspondence to Min Liu.

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Liu, M., Tian, Y., Zhang, L. et al. First-principles study on the properties of Cu-doped in 2H-WSe2. Journal of Materials Research 39, 1300–1312 (2024). https://doi.org/10.1557/s43578-024-01311-x

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