First principle studies on structural, electronic, elastic, optical, and thermoelectric properties of XGeCl3 (X = Rb/Cs): Promising compounds for green energy application
-
Published:2024-01-04
Issue:1
Volume:124
Page:
-
ISSN:0020-7608
-
Container-title:International Journal of Quantum Chemistry
-
language:en
-
Short-container-title:Int J of Quantum Chemistry
Author:
Behera Debidatta1,
Boudjelal M.2,
Batouche M.2,
Seddik T.2,
Hemidi Dj.2,
Mukherjee Sanat Kumar1ORCID
Affiliation:
1. Department of Physics Birla Institute of Technology Ranchi India
2. Laboratory of Quantum Physics of Matter and Mathematical Modeling (LPQ3M) Mascara University Mascara Algeria
Abstract
AbstractThis study employed density functional theory (DFT) embedded in Wien2K code to evaluate the physical features of the XGeCl3 (X = Rb/Cs) cubic halide perovskites. The structural optimization has been performed considering generalized gradient approximation (GGA) and electronic properties have been computed considering modified Becke‐Johnson potential (mBJ). The formation energy and phonon dispersion analysis establish the stability of the investigated compounds. Mechanical stability is further confirmed by the computed diverse elastic coefficients. It has been discovered that the examined substances are naturally ductile. The refractive index, reflectivity, and absorption coefficient, are among the optical parameters that have been estimated and analyzed. Interesting results have been obtained for the transport properties of XGeCl3 (X = Rb/Cs). The XGeCl3 (X = Rb/Cs) exhibits a high Seebeck coefficient (X = Rb/Cs) and the largest figure of merit (about 0.99), indicating significant potential for thermoelectric applications.
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics