First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications

First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications

The Density Functional Theory (DFT) was employed to calculate the mechanical, vibrational, structural, electronic, SLME, thermoelectric, optical, and thermodynamic properties of a double perovskite material, Rb2NaGaX6 (X = Br, Cl). The first principles computations were conducted using CASTEP and Qu...

Full description

Bibliographic Details
Published in:Journal of Physics and Chemistry of Solids
Main Author: Rehman Z.U.; Khan M.R.; Saddiqa A.; Sikiru S.; Khan M.J.; Khan S.; Rizwan M.; Rehman B.
Format: Article
Language:English
Published: Elsevier Ltd 2025
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85211038514&doi=10.1016%2fj.jpcs.2024.112489&partnerID=40&md5=3096f90c585636661717bde031213dc5
id 2-s2.0-85211038514
spelling 2-s2.0-85211038514
Rehman Z.U.; Khan M.R.; Saddiqa A.; Sikiru S.; Khan M.J.; Khan S.; Rizwan M.; Rehman B.
First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
2025
Journal of Physics and Chemistry of Solids
199

10.1016/j.jpcs.2024.112489
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85211038514&doi=10.1016%2fj.jpcs.2024.112489&partnerID=40&md5=3096f90c585636661717bde031213dc5
The Density Functional Theory (DFT) was employed to calculate the mechanical, vibrational, structural, electronic, SLME, thermoelectric, optical, and thermodynamic properties of a double perovskite material, Rb2NaGaX6 (X = Br, Cl). The first principles computations were conducted using CASTEP and Quantum ESPRESSO. The substance Rb2NaGaX6 has a cubic crystal structure specified by the space-group symmetry Fm-3m. The lattice parameters of Rb2NaGaBr6 and Rb2NaGaCl6 were optimized by utilizing E-V curves, providing values of 7.357 Å and 7.365 Å, respectively. Mechanical properties were evaluated for the suitability of material for application. The exchange of charges across transition metals and halogen atoms was confirmed via population analysis. The investigation of phonon dispersion curves, with only positive frequencies efficiently demonstrates the stability of crystal Rb2NaGaX6 (X = Br, Cl). The band structure calculations revealed that the compounds Rb2NaGaBr6 and Rb2NaGaCl6 exhibited semi conducting behavior with direct band gaps of 0.96 eV and 0.88 eV, respectively. The optical properties results support the suitability of the examined materials for solar cell working properties in visible portion of the electromagnetic spectrum. SLME investigations revealed that Rb2NaGaBr6 has 29 % and Rb2NaGaCl6 has 7.8 % efficiency, respectively, signifying their advantage for more use in solar devices. The thermoelectric characteristics of Rb2NaGaX6 (X = Br, Cl) were computed by utilizing the BoltzTraP method. The impact of temperature on the thermodynamic properties of two compounds was assessed by utilizing quasi-harmonic Debye model. © 2024 Elsevier Ltd
Elsevier Ltd
00223697
English
Article
author Rehman Z.U.; Khan M.R.; Saddiqa A.; Sikiru S.; Khan M.J.; Khan S.; Rizwan M.; Rehman B.
spellingShingle Rehman Z.U.; Khan M.R.; Saddiqa A.; Sikiru S.; Khan M.J.; Khan S.; Rizwan M.; Rehman B.
First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
author_facet Rehman Z.U.; Khan M.R.; Saddiqa A.; Sikiru S.; Khan M.J.; Khan S.; Rizwan M.; Rehman B.
author_sort Rehman Z.U.; Khan M.R.; Saddiqa A.; Sikiru S.; Khan M.J.; Khan S.; Rizwan M.; Rehman B.
title First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
title_short First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
title_full First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
title_fullStr First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
title_full_unstemmed First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
title_sort First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
publishDate 2025
container_title Journal of Physics and Chemistry of Solids
container_volume 199
container_issue
doi_str_mv 10.1016/j.jpcs.2024.112489
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85211038514&doi=10.1016%2fj.jpcs.2024.112489&partnerID=40&md5=3096f90c585636661717bde031213dc5
description The Density Functional Theory (DFT) was employed to calculate the mechanical, vibrational, structural, electronic, SLME, thermoelectric, optical, and thermodynamic properties of a double perovskite material, Rb2NaGaX6 (X = Br, Cl). The first principles computations were conducted using CASTEP and Quantum ESPRESSO. The substance Rb2NaGaX6 has a cubic crystal structure specified by the space-group symmetry Fm-3m. The lattice parameters of Rb2NaGaBr6 and Rb2NaGaCl6 were optimized by utilizing E-V curves, providing values of 7.357 Å and 7.365 Å, respectively. Mechanical properties were evaluated for the suitability of material for application. The exchange of charges across transition metals and halogen atoms was confirmed via population analysis. The investigation of phonon dispersion curves, with only positive frequencies efficiently demonstrates the stability of crystal Rb2NaGaX6 (X = Br, Cl). The band structure calculations revealed that the compounds Rb2NaGaBr6 and Rb2NaGaCl6 exhibited semi conducting behavior with direct band gaps of 0.96 eV and 0.88 eV, respectively. The optical properties results support the suitability of the examined materials for solar cell working properties in visible portion of the electromagnetic spectrum. SLME investigations revealed that Rb2NaGaBr6 has 29 % and Rb2NaGaCl6 has 7.8 % efficiency, respectively, signifying their advantage for more use in solar devices. The thermoelectric characteristics of Rb2NaGaX6 (X = Br, Cl) were computed by utilizing the BoltzTraP method. The impact of temperature on the thermodynamic properties of two compounds was assessed by utilizing quasi-harmonic Debye model. © 2024 Elsevier Ltd
publisher Elsevier Ltd
issn 00223697
language English
format Article
accesstype
record_format scopus
collection Scopus
_version_ 1820775427167223808

Similar Items