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<p>In the present study, a comprehensive investigation of the structural, electronic, elastic, optical, and thermoelectric properties of the KBaTeBiO<sub>6</sub> compound has been carried out using first-principles calculations based on density functional theory (DFT). The optimized lattice parameters were found to be a = 6.05&#xa0;Å and c = 8.560&#xa0;Å, indicating structural stability and consistent atomic arrangement within the tetragonal phase. The calculated elastic constants satisfy the Born stability criteria, confirming the mechanical stability of the compound. The observation that C<sub>33</sub> &gt; C<sub>11</sub> suggests that KBaTeBiO<sub>6</sub> possesses greater resistance to compressional strain along the <i>c</i>-axis compared to the <i>a</i> = <i>b</i>-axes. Furthermore, the obtained values of the bulk modulus (B = 1095.74 GPa) and shear modulus (E = 536.80 GPa) reveal that compressional deformation is considerably stiffer than shear deformation. The B/E ratio further indicates that the compound exhibits a ductile mechanical character, which is desirable for potential device applications. The electronic band structure and density of states (DOS) analyses reveal that KBaTeBiO<sub>6</sub> is a semiconductor with an indirect band gap of 1.65&#xa0;eV, suggesting its potential suitability for optoelectronic and thermoelectric applications. The optical response of the compound to incident photon energy was explored through the calculation of various optical parameters, including the dielectric function (ε(ω)), optical conductivity (σ(ω)), absorption coefficient (α(ω)), reflectivity (R(ω)), refractive index (n(ω)), and energy loss function (L(ω)). These results provide insight into the material’s photon–electron interactions and light absorption capabilities across different energy ranges. The thermoelectric properties were investigated using the Boltzmann transport theory within the constant relaxation time approximation. The Seebeck coefficient (S), electrical conductivity (σ/τ), thermal conductivity (κ/τ), power factor (PF), and figure of merit (ZT) were systematically evaluated as functions of the chemical potential for both p-type and n-type carriers at various temperatures. The obtained results indicate promising thermoelectric performance, highlighting KBaTeBiO<sub>6</sub> as a potential candidate for future energy conversion and thermoelectric device applications.</p>

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Exploring the elastic, optoelectronic, and thermoelectric properties of a lead-free double perovskite KBaTeBiO6 via first-principles methods

  • 期刊论文

  • 发表日期：

    2025年12月8日

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  • Hansraj Karwasara,
  • Aparna Dixit,
  • Jisha Annie Abraham,
  • Mumtaz Manzoor,
  • Ramesh Sharma,
  • Ekta Jain,
  • Amit Soni

摘要

In the present study, a comprehensive investigation of the structural, electronic, elastic, optical, and thermoelectric properties of the KBaTeBiO6 compound has been carried out using first-principles calculations based on density functional theory (DFT). The optimized lattice parameters were found to be a = 6.05 Å and c = 8.560 Å, indicating structural stability and consistent atomic arrangement within the tetragonal phase. The calculated elastic constants satisfy the Born stability criteria, confirming the mechanical stability of the compound. The observation that C33 > C11 suggests that KBaTeBiO6 possesses greater resistance to compressional strain along the c-axis compared to the a = b-axes. Furthermore, the obtained values of the bulk modulus (B = 1095.74 GPa) and shear modulus (E = 536.80 GPa) reveal that compressional deformation is considerably stiffer than shear deformation. The B/E ratio further indicates that the compound exhibits a ductile mechanical character, which is desirable for potential device applications. The electronic band structure and density of states (DOS) analyses reveal that KBaTeBiO6 is a semiconductor with an indirect band gap of 1.65 eV, suggesting its potential suitability for optoelectronic and thermoelectric applications. The optical response of the compound to incident photon energy was explored through the calculation of various optical parameters, including the dielectric function (ε(ω)), optical conductivity (σ(ω)), absorption coefficient (α(ω)), reflectivity (R(ω)), refractive index (n(ω)), and energy loss function (L(ω)). These results provide insight into the material’s photon–electron interactions and light absorption capabilities across different energy ranges. The thermoelectric properties were investigated using the Boltzmann transport theory within the constant relaxation time approximation. The Seebeck coefficient (S), electrical conductivity (σ/τ), thermal conductivity (κ/τ), power factor (PF), and figure of merit (ZT) were systematically evaluated as functions of the chemical potential for both p-type and n-type carriers at various temperatures. The obtained results indicate promising thermoelectric performance, highlighting KBaTeBiO6 as a potential candidate for future energy conversion and thermoelectric device applications.