DFT Investigations of Non‐Toxic Perovskites RbZnX₃ (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Suitable Optoelectronic Applications

International Journal of Quantum Chemistry, Journal Year: 2025, Volume and Issue: 125(4)

Published: Feb. 10, 2025

ABSTRACT Comparative exploration of structural, population analysis, mechanical, electronic, optical, and magnetic properties a zinc‐based single, non‐toxic, inorganic halide‐based novel perovskite compound RbZnX 3 (X = F, Cl, Br) without applying pressure by using GGA‐PBE functional within the CASTEP code. Systematic investigations show mechanically stable with lattice parameters unit cell 4.25, 5.01, 5.50 Å, indirect bandgaps 3.637, 1.387, 0.103 eV for RbZnF , RbZnCl RbZnBr respectively. Band gap data shows that is semiconductor in nature, can be an ideal photovoltaic material. From CDD all three perovskites combination metallic ionic bonding. Computed optical ensure this beneficial PES EUV‐based applications, like‐ anti‐reflection surface coating optoelectronics like solar cells, it promising element radiation shielding, spectroscopy, biotech fields, as well high absorption infrared sectors. High reflectivity makes them suitable Mechanical these studied elements' ductility, machinability, anisotropy. Absorption diminish where energy loss maximum. For being diamagnetic, superconductors, electromagnetic materials testing Moreover, study focuses on various applications possibilities compound. Materials are found ductile has excellent shear bulk modulus. exhibits more significant fracture plastic deformation resistance than . Moderate elasticity, flexibility, strength make applications. The phonon calculation indicates dynamic stability, whereas instability been observed An increase Debye temperature correlates improved elastic modulus, elevated sound velocity, higher melting temperature. heat capacity at ( T < θ D ) dispersion or entropy.

Language: Английский

Study on Pressure-Induced Band Gap Modulation and Physical Properties of Direct Band Gap Ca3NX3 (X = Cl, Br) for Optoelectronic and Thermoelectric Applications

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: unknown, P. 105559 - 105559

Published: Dec. 1, 2024

Language: Английский

Novel Tl2SnX6 (X=Cl,Br) double perovskites for photovoltaic applications: A DFT insight

Computational Condensed Matter, Journal Year: 2024, Volume and Issue: 41, P. e00979 - e00979

Published: Nov. 13, 2024

Language: Английский