A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties

• Published in: Computational and theoretical chemistry Vol. 1204; p. 113415
• Main Authors: Sharma, Ramesh, Dey, Aditya, Ahmed Dar, Sajad, Srivastava, Vipul
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.10.2021
• Subjects: CsMgCl3 and CsMgBr3; Density Functional Theory; Electronic and Optical properties; Halide Perovskites; Thermoelectric properties; CsMgCl3 and CsMgBr3; Halide Perovskites; Electronic and Optical properties; Density Functional Theory; Thermoelectric properties

Novelty statement The CsMgX3 (X=Cl and Br) compounds are investigated with respect to their electronic, thermoelectric and optical properties using FP-LAPW method with PBE-GGA and mBJ-GGA potentials. One of the novelties in the compounds noticed that they have excellent thermoelectric efficiency mea...