AI Article Synopsis

  • Extensive research on double perovskite compounds RbNaGaZ (Z = Br, I) has been conducted using the full potential linearized augmented plane wave (FP-LAPW) method to analyze their thermoelectric and optoelectronic properties.
  • The mechanical stability of these compounds is confirmed through Born's stability criteria, and their elastic properties indicate ductility, with Poisson coefficients greater than 0.26 and Pugh ratios over 1.75.
  • Both compounds possess direct bandgaps of 2.90 eV (for Br) and 1.25 eV (for I), along with promising thermoelectric properties that suggest potential for various transportation applications.

Article Abstract

Extensive investigations have been conducted on the thermoelectric and optoelectronic characteristics of double perovskite compounds using the full potential linearized augmented plane wave (FP-LAPW) approach. Here we investigated RbNaGaZ (Z = Br, I) to explore its band structure, and electronic, optical and transport properties. Born's stability criteria have confirmed the mechanical stability of these compounds. Analysis of the elastic properties reveals their ductile nature, as indicated by a Poisson coefficient () greater than 0.26 and a Pugh ratio exceeding 1.75 for RbNaGaZ (Z = Br, I). Computation of the bandgap values shows that both compositions possess a direct bandgap nature, with respective values of 2.90 eV and 1.25 eV. This suggests that substituting Br with I brings the band edges closer together, resulting in a decrease in the bandgap value. The optical properties are assessed based on the absorption coefficient, reflectivity, and dielectric constants. The thermoelectric properties, including thermal and electrical conductivities, power factor (PF), and figure of merit (), are determined using the BoltzTrap code. The values indicate that both compositions exhibit promising potential for various transportation applications.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10704301PMC
http://dx.doi.org/10.1039/d3ra05060bDOI Listing

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