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Thermoelectric properties of doped topological half-Heusler LuPdBi1-xZx (Z = P, As, Sb) compounds

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Abstract

Utilizing first-principles calculations and the Boltzmann transport equation under the constant relaxation time approximation, the electronic and thermoelectric properties of doped half-Heusler (HH) LuPdBi0.75Z0.25 (Z = P, As, Sb) compounds have been explored. The mechanical stability of the resulting compounds is confirmed via computed values of various elastic constants. Our findings demonstrate that the substitution of Bi-atom with P, As, or Sb atoms significantly enhances the Seebeck coefficient. This enhancement leads to an increase in the power factor value up to ~ 4.69 × 1011 W/m.K2.sec for the LuPdBi0.75Sb0.25 compound at 700 K. Additionally, Sb doping leads to a decrease in the lattice thermal conductivity, from 4.44 to 1.07 W/m.K for LuPdBi and LuPdBi0.75Sb0.25 compounds, respectively. At 700 K, the computed figure of merit (ZT) values for pure and Sb-doped LuPdBi compounds are 0.25 and 0.41, respectively. Our investigation suggests that the LuPdBi compound has the potential as an effective thermoelectric material with suitable Sb doping.

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Acknowledgements

A gratitude is extended by Hardev. S. Saini, one of the authors, toward the Department of Physics, GJUS&T, Hisar for granting access to computational resources.

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Authors and Affiliations

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

    Narender Kumar, Hardev S. Saini & Nisha Sheoran

  2. Department of Physics, D.N. College, Hisar, Haryana, 125001, India

    Narender Kumar

  3. Renewable Energy Laboratory, School of Physical Sciences, Jawaharlal Nehru University, New Delhi, 110067, India

    Manish K. Kashyap

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  1. Narender Kumar
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Contributions

Narender Kumar: Writing-original draft. Nisha Sheoran: Helping in conceptualization, visualization and writing. Dr. Hardev S. Saini: Supervision and editing. Dr. Manish K. Kashyap: Reviewing and editing the draft.

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Correspondence to Hardev S. Saini.

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Kumar, N., Saini, H.S., Sheoran, N. et al. Thermoelectric properties of doped topological half-Heusler LuPdBi1-xZx (Z = P, As, Sb) compounds. J Mater Sci: Mater Electron 35, 793 (2024). https://doi.org/10.1007/s10854-024-12546-z

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