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<p>The structural stability, electronic, mechanical, and thermoelectric properties of X₂TlBiZ₆ (X = K, Rb; Z = Cl, Br) double perovskites (DPs) have been examined using first-principles computational methods. To evaluate the structural stability, structural optimization, calculation of tolerance &amp; octahedral factors, and formation energy evaluation are performed. The mechanical stability of the materials is assessed through elastic constants, Poisson's ratio, Pugh's ratio, and the shear anisotropy factor. The computed values of Pugh's and Poisson's ratio show the ductile behavior of these materials. The electronic structure analysis shows that these compounds possess semiconducting properties with direct band gaps ranging from 2.66 to 3.56&#xa0;eV. The optical characteristics, such as the dielectric function, refractive index, energy loss, absorption coefficient, and reflectivity, highlight the suitability of these compounds for use in optoelectronic devices across various spectral ranges, including infrared, visible, and ultraviolet. Our findings demonstrate that X<sub>2</sub>TlBiZ<sub>6</sub> (X = K, Rb; Z = Cl, Br) exhibit high electrical conductivity, Seebeck coefficient, figure of merit, and low thermal conductivity at room temperature which show that these compounds are promising for thermoelectric applications. Present study indicates that X<sub>2</sub>TlBiZ<sub>6</sub> (X = K, Rb; Z = Cl, Br) materials hold significant potential as novel materials for a range of optoelectronic, mechanical, and thermoelectric applications.</p>

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Unveiling the potential of X2TlBiZ6 (X = K, Rb) halide double perovskites for multifunctional energy applications

  • 期刊论文

  • 发表日期：

    2025年9月24日

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  • Kailash Rangar,
  • Amit Soni,
  • Jagrati Sahariya

摘要

The structural stability, electronic, mechanical, and thermoelectric properties of X₂TlBiZ₆ (X = K, Rb; Z = Cl, Br) double perovskites (DPs) have been examined using first-principles computational methods. To evaluate the structural stability, structural optimization, calculation of tolerance & octahedral factors, and formation energy evaluation are performed. The mechanical stability of the materials is assessed through elastic constants, Poisson's ratio, Pugh's ratio, and the shear anisotropy factor. The computed values of Pugh's and Poisson's ratio show the ductile behavior of these materials. The electronic structure analysis shows that these compounds possess semiconducting properties with direct band gaps ranging from 2.66 to 3.56 eV. The optical characteristics, such as the dielectric function, refractive index, energy loss, absorption coefficient, and reflectivity, highlight the suitability of these compounds for use in optoelectronic devices across various spectral ranges, including infrared, visible, and ultraviolet. Our findings demonstrate that X2TlBiZ6 (X = K, Rb; Z = Cl, Br) exhibit high electrical conductivity, Seebeck coefficient, figure of merit, and low thermal conductivity at room temperature which show that these compounds are promising for thermoelectric applications. Present study indicates that X2TlBiZ6 (X = K, Rb; Z = Cl, Br) materials hold significant potential as novel materials for a range of optoelectronic, mechanical, and thermoelectric applications.