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...

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Bibliographic Details
Published in:JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Main Authors: Rehman, Zia ur; Khan, Muhammad Rashid; Saddiqa, Ayesha; Sikiru, Surajudeen; Khan, Muhammad Jahangir; Khan, Salahuddin; Rizwan, Muhammad; Rehman, Bushra
Format: Article
Language:English
Published: PERGAMON-ELSEVIER SCIENCE LTD 2025
Subjects:
Chemistry; Physics
Online Access:https://www-webofscience-com.uitm.idm.oclc.org/wos/woscc/full-recordWOS:001374980700001

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