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Realizing high thermoelectric performance in p-type RbZn4P3 Zintl compound: a first-principles investigation

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Abstract

This work presents structural, elastic, electronic, and thermoelectric properties of a tetragonal Zintl compound RbZn4P3, using the Density Functional Theory and Boltzmann transport equation. The computed structural parameters and bond lengths agree well with available experimental data. We use the density functional perturbation theory approach to obtain the Phonon dispersion curve to prove its dynamical stability. The charge density analysis confirms the coexistence of ionic and covalent bonding in the system. The calculated electronic structure shows the semiconducting nature of RbZn4P3 with a direct bandgap of 1.02 eV using the TB-mBJ approach. We analyze its thermoelectric properties for various hole doping concentrations at different temperatures (300 K-700 K). We obtained a high value of Seebeck coefficient (760.00 μVK−1) at 700 K and (641.72 μVK−1) at 300 K. The lattice thermal conductivity is estimated using Slack’s equation to get the true value of total thermal conductivity. We obtain an ultra-low total thermal conductivity, which in conjunction with high power factor, results in enhanced thermoelectric efficiency or figure of merit (ZT). The maximum ZT value is found to be 0.78 for optimum hole doping concentration of 2 × 1020 cm−3 at 700 K. This study reveals that RbZn4P3 possesses excellent potential as thermoelectric energy harvesting material.

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Acknowledgements

One of the authors (Sangeeta) wish to acknowledge the financial support provided by Delhi Technological University, Delhi for pursuing Ph.D.

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Authors and Affiliations

  1. Department of Applied Physics, Delhi Technological University, Delhi, 110042, India

    Sangeeta & Mukhtiyar Singh

  2. Department of Physics, Guru Jambheshwar University of Science and Technology, Hisar, 124001, India

    Ramesh Kumar

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Sangeeta, Kumar, R. & Singh, M. Realizing high thermoelectric performance in p-type RbZn4P3 Zintl compound: a first-principles investigation. J Mater Sci 57, 10691–10701 (2022). https://doi.org/10.1007/s10853-022-06953-y

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