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First principles investigation of halide based Rb 2 NaGaZ 6 (Z = Br, I) double perovskites for energy harvesting applications
Ist Teil von
RSC advances, 2023-12, Vol.13 (51), p.35799-35809
Ort / Verlag
England
Erscheinungsjahr
2023
Quelle
EZB Electronic Journals Library
Beschreibungen/Notizen
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 Rb
NaGaZ
(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 Rb
NaGaZ
(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.
Sprache
Englisch
Identifikatoren
ISSN: 2046-2069
eISSN: 2046-2069
DOI: 10.1039/D3RA05060B
Titel-ID: cdi_crossref_primary_10_1039_D3RA05060B
Format
–
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