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<p>We systematically analyzed the elastic, thermodynamic, and directional thermoelectric properties of a set of double perovskites, specifically Ba<sub>2</sub>NbAsO<sub>6</sub>, Ba<sub>2</sub>NbSbO<sub>6</sub>, and Ba<sub>2</sub>NbBiO<sub>6</sub>. We investigated the dependence of volume, bulk modulus, thermal expansion coefficient, Debye temperature, entropy, isobaric and isochoric heat capacities, and lattice thermal conductivity on temperature and pressure using the quasi-harmonic Debye model. We analyzed the thermoelectric parameters, including the Seebeck coefficient, thermal and electrical conductivity of holes and electrons, figure of merit, and power factor, in the <i>xx</i>, <i>yy</i>, and <i>zz</i> directions, through the quasi-classical Boltzmann model. The findings demonstrate a figure of merit exceeding 0.8 across a wide range of charge carrier concentrations and a Seebeck coefficient greater than 0.9 mV/K, making Ba<sub>2</sub>NbAsO<sub>6</sub>, Ba<sub>2</sub>NbBiO<sub>6</sub>, and Ba<sub>2</sub>NbSbO<sub>6</sub> compounds promising candidates for heat-to-electricity conversion applications. We assessed the mechanical stability and characteristics, including bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Debye temperature, and the velocities of longitudinal, transverse, and average sound propagation, derived from the single-crystal elastic constants <i>C</i><sub>ij</sub>, which were evaluated numerically using the strain-stress technique.</p>

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Rhombohedral Ba2NbBO6 (B = As, Sb, and Bi) Double Perovskites’ Elastic, Thermodynamic, and Directional Thermoelectric Properties

  • 期刊论文

  • 发表日期：

    2025年5月7日

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  • Saber Saad Essaoud,
  • Missoum Radjai,
  • Abdelmadjid Bouhemadou,
  • Mohammed Elamin Ketfi,
  • Djamel Allali,
  • Rabah Khenata,
  • Yarub Al-Douri

摘要

We systematically analyzed the elastic, thermodynamic, and directional thermoelectric properties of a set of double perovskites, specifically Ba2NbAsO6, Ba2NbSbO6, and Ba2NbBiO6. We investigated the dependence of volume, bulk modulus, thermal expansion coefficient, Debye temperature, entropy, isobaric and isochoric heat capacities, and lattice thermal conductivity on temperature and pressure using the quasi-harmonic Debye model. We analyzed the thermoelectric parameters, including the Seebeck coefficient, thermal and electrical conductivity of holes and electrons, figure of merit, and power factor, in the xx, yy, and zz directions, through the quasi-classical Boltzmann model. The findings demonstrate a figure of merit exceeding 0.8 across a wide range of charge carrier concentrations and a Seebeck coefficient greater than 0.9 mV/K, making Ba2NbAsO6, Ba2NbBiO6, and Ba2NbSbO6 compounds promising candidates for heat-to-electricity conversion applications. We assessed the mechanical stability and characteristics, including bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Debye temperature, and the velocities of longitudinal, transverse, and average sound propagation, derived from the single-crystal elastic constants Cij, which were evaluated numerically using the strain-stress technique.