Probing the physical properties of M₂LiCeF₆ (M = Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework

Abstract

Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of M2LiCeF6 (M = Rb and Cs) double perovskite compounds were investigated using ab initio modeling in the DFT framework.

Revealing the Structural, Elastic, Electronic, and Optical Properties of K2ScCuCl6 and K2YCuCl6: An In-Depth Exploration Using Density Functional Theory

“…19 To address these concerns, researchers have sought alternative elements to replace Pb in perovskite structures. 20,21 Some groups encountered the challenge of increased band gap values when substituting Pb with alkaline earth metals, rendering the resulting band gaps (>3.1 eV) unsuitable for visible light absorption, and several other researchers explored substitutions with Sn and Ge, but this exacerbated the instability issue. 22 To overcome the problems of toxicity and instability, the use of halide double perovskites in the form of A 2 BB′X 6 (where A represents large cations like divalent alkaline earth elements, B and B′ represent small cations mostly from transition-metal elements, and X is anion) has emerged as a promising alternative.…”

“…However, these materials present two main limitations: instability under ambient conditions and toxicity due to Pb . To address these concerns, researchers have sought alternative elements to replace Pb in perovskite structures. , Some groups encountered the challenge of increased band gap values when substituting Pb with alkaline earth metals, rendering the resulting band gaps (>3.1 eV) unsuitable for visible light absorption, and several other researchers explored substitutions with Sn and Ge, but this exacerbated the instability issue …”