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. 2023 Dec 8;13(51):35799-35809.
doi: 10.1039/d3ra05060b.

First principles investigation of halide based Rb2NaGaZ6 (Z = Br, I) double perovskites for energy harvesting applications

Huda A Alburaih  1 , Ghulam M Mustafa  2 , Pakeeza Aymen Nawaz  3 , Sadaf Saba  4 , N A Noor  5 , Asif Mahmood  6 , Ramesh Sharma  7
Affiliations

First principles investigation of halide based Rb2NaGaZ6 (Z = Br, I) double perovskites for energy harvesting applications

Huda A Alburaih et al. RSC Adv. .

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 Rb2NaGaZ6 (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 (υ) greater than 0.26 and a Pugh ratio exceeding 1.75 for Rb2NaGaZ6 (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 (ZT), are determined using the BoltzTrap code. The ZT values indicate that both compositions exhibit promising potential for various transportation applications.

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Conflict of interest statement

There is no conflicts to declare.

Figures

Fig. 1
Fig. 1. (a) Left side presents a cubic unit-cell ball and (b) the right side image shows polyhedral Rb2NaGaZ6 (Z = Br, I) double-perovskites.
Fig. 2
Fig. 2. Energy volume optimization graph of (a) Rb2NaGaBr6, and (b) Rb2NaGaI6 double-perovskites.
Fig. 3
Fig. 3. Representation of electronic band structures of Rb2NaGaZ6 (Z = Br, I).
Fig. 4
Fig. 4. Show the total and partial density of states for Rb2NaGaZ6 (Z = Br, I).
Fig. 5
Fig. 5. Characterization of (a) real and (b) imaginary values of the complex dielectric function, In (c) the refraction and (d) the extinction coefficient (e) absorption and (f) reflectivity for Rb2NaGaZ6 (Z = Br, I).
Fig. 6
Fig. 6. Representation of (a) electrical conductivity, (b) Seebeck coefficients, (c) thermal conductivity, (d) power factor, and (e) figure of merit plots against temperature for Rb2NaGaZ6 (Z = Br, I).
Fig. 7
Fig. 7. Rendering of Seebeck (S) coefficients, the power factor, the (ZT) figure of merit, electrical and thermal conductivity graphs contrary to the chemical potential for DPs Rb2NaGaBr6 and Rb2NaGaI6.
Fig. 8
Fig. 8. Images of Seebeck (S) coefficients, (PF) power factor, figure (ZT) of merit, electrical as well thermal conductivity graphs versus carrier concentration for DPs Cs2NaGaBr6 and Cs2NaGaI6.
See this image and copyright information in PMC

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