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Thermoelectric properties of PtX2 (X = Se, Te) monolayers

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Abstract

Monolayers based on transition-metal dichalcogenides have potential materials for thermoelectric applications. In the present work, semi-classical Boltzmann transport theory along with density functional theory are used to investigate the structural, electronic and thermoelectric properties of PtX2 (X = Se, Te) monolayers. The monolayers have a hexagonal structure, and the corresponding lattice constants for PtSe2 and PtTe2 are a = b = 3.75 Å and a = b = 4.02 Å, respectively. Band gap measurements for PtSe2 and PtTe2 monolayers are 1.38 and 0.73 eV, respectively. PtSe2 and PtTe2 monolayers have lattice thermal conductivities of 2.40 and 1.66 Wm−1 K−1, respectively, at room temperature. The high value of the n-type monolayer Seebeck coefficient suggests that it is a more effective thermoelectric material when compared to p-type monolayers. At room temperature, the calculated figure of merit (ZT), which is temperature-dependent, has values for PtSe2 and PtTe2 monolayers of 0.68 and 0.72, respectively.

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Acknowledgements

Anisha acknowledges University Grant Commission (UGC) India for providing financial support in the form of Senior Research Fellowship (Ref. No. 1584/CSIR-UGC NET JUNE 2019). All the authors are thankful to Pt. Deendayal Upadhyaya Innovation and Incubation Centre (PDUIIC), Guru Jambheshwar University of Science and Technology, Hisar, India, for setting the high-performance computational facility at Department of Physics, GJUS&T, Hisar. The authors also acknowledge Dr. Ranber Singh for his suggestions and fruitful discussions.

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Authors and Affiliations

  1. Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar, 125001, India

    Anisha & Ramesh Kumar

  2. Department of Physics, Central University of Haryana, Jant-Pali, Mahendergarh, 123031, India

    Sunita Srivastava & Kumar Tankeshwar

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  1. Anisha
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  2. Ramesh Kumar
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  3. Sunita Srivastava
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  4. Kumar Tankeshwar
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Contributions

All authors discussed the contents of the manuscript. Anisha conceptualized the text of the manuscript, and made the figures for paper and contributed in writing the manuscript and which has been revised by SS and Prof TK, and the proof reading of the manuscript has been done by RK, and the manuscript is prepared under the supervision of RK.

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Correspondence to Ramesh Kumar.

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Anisha, Kumar, R., Srivastava, S. et al. Thermoelectric properties of PtX2 (X = Se, Te) monolayers. Indian J Phys 97, 3913–3920 (2023). https://doi.org/10.1007/s12648-023-02727-7

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  • DOI: https://doi.org/10.1007/s12648-023-02727-7

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