Details

Autor(en) / Beteiligte

• Alburaih, Huda A
• Mustafa, Ghulam M
• Nawaz, Pakeeza Aymen
• Saba, Sadaf
• Noor, N A
• Mahmood, Asif
• Sharma, Ramesh

Titel

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.