Examining computationally the structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites using DFT framework

Abstract

This study presents the investigations of structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites for the first time using the DFT framework.

Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl3 (R = Be and Mg) halide perovskites: a DFT study

“…The energy loss function allows for an understanding of how a material responds to external electromagnetic disturbances and provides valuable insights into its properties. The observed optical properties in our findings align with the prior literature, 2,5–7,57–66 which enhances their potential for optoelectronic applications.…”

“…All of the results are negative, demonstrating that the chloroperovskite compounds LiRCl 3 (R = Be and Mg) are stable structurally. 2,53,54…”

“…Due to their signicant uses in the semiconductor, energy storage, and optical industries, a lot of interest has been shown in perovskites. [1][2][3][4][5][6][7] Halide perovskites fall within a sub-category of perovskites characterized by the general formula ABX 3 , where A represents a monovalent cation, B denotes a metal, and X represents an anion from the halogen group. 8 Extensive investigations have been conducted on halide perovskites with diverse chemical compositions for various applications.…”

Investigation of the structural, electronic, mechanical, and optical properties of NaXCl3 (X = Be, Mg) using density functional theory

“…[1][2][3] Perovskites are a category of compounds known for their distinct crystal structure and remarkable physical and chemical properties. 4,5 These materials have attracted signicant attention from researchers due to their exible structure and exceptional electromagnetic, elastic, thermal, and electrical behaviors. 6,7 Among the properties exhibited by perovskite materials are thermoelectricity, dielectricity, superconductivity, ferroelectricity, optical properties, and various other distinctive characteristics.…”

Computational insight into the fundamental physical properties of ternary ABCl3 chloroperovskites compounds using the DFT approach

“…Researchers have unveiled that numerous materials with crystalline structures, most notably CaTiO 3 (calcium titanate), exhibit a perovskite structure. The family of perovskite compounds has garnered significant attention and nowadays chloroperovskites have been extensively investigated both experimentally and theoretically [1][2][3]. Perovskite is an ideal material for vacuum UV lenses and optical lithography due to its well-known optical properties in different energy ranges [4][5][6].…”