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Ultra-low lattice thermal conductivity and high figure of merit for Janus MoSeTe monolayer: a peerless material for high temperature regime thermoelectric devices

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Abstract

The discovery of 2-D Janus materials has accelerated the research and development of novel nanodevices for numerous applications. Owing to its unique properties of structural asymmetry, the 2D Janus monolayers are extensively expedited for an optoelectronic, piezoelectric, thermoelectric behavior of the materials. Motivated with this, we have explored the thermoelectric behavior of Janus MoSeTe monolayer using an ab-initio technique. Moreover, we have calculated the electronic, vibrational, and transport parameters using density-functional theory, density functional perturbation theory and Boltzmann transport equations, respectively. To get an accurate calculation, the precise scattering time has been estimated at various temperatures using the deformation potential theory, instead of using constant relaxation time. In addition to it, the lattice thermal conductivity which is a crucial parameter to explore the thermoelectric behavior is also calculated. Interestingly, we have observed an ultra-low lattice thermal conductivity (0.095 Wm\(^{-1}\)K\(^{-1}\) at room temperature to 0.02 Wm\(^{-1}\)K\(^{-1}\) at 1200 K). Also, the sufficiently high thermoelectric figure of merit (around 3) makes this material promising for thermoelectric applications under high-temperature regimes.

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Acknowledgements

Authors are acknowledging the Centralised Computational Facility (CCF) and Computational Nano-Materials Research Lab (CNMRL), IIIT-Allahabad, for providing sufficient resources to carry out this research. Author Ambesh Dixit acknowledges SERB, DST, Gov. of India, through project CRG/2018/001931 for carrying out this work.

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Authors are thankful for providing the financial support from Department of Science & Technology and Ministry of Education, Gov. of India.

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Authors and Affiliations

  1. Indian Institute of Information Technology Allahabad, Prayagraj, 211012, India

    Shivani Saini, Anup Shrivastava & Sanjai Singh

  2. Indian Institute of Technology Jodhpur, Karwar, 342037, India

    Ambesh Dixit

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  1. Shivani Saini
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Correspondence to Shivani Saini.

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Saini, S., Shrivastava, A., Dixit, A. et al. Ultra-low lattice thermal conductivity and high figure of merit for Janus MoSeTe monolayer: a peerless material for high temperature regime thermoelectric devices. J Mater Sci 57, 7012–7022 (2022). https://doi.org/10.1007/s10853-022-07065-3

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