Abstract
The aim of this research work is to investigate the structural, mechanical, electronic and optical properties of double perovskite Rb2SnBr6 by density functional theory (DFT) calculations. The calculated lattice parameter is in sensible agreement with the on the market experimental information. From Paugh’s ductility index (B/G), it shows that Rb2SnBr6 is brittle at ambient conditions. The Zener anisotropy factor confirms the anisotropic nature of this compound. The calculated energy band structures indicate that Rb2SnBr6 is a direct band gap semiconductor, with the band gap of 1.228 eV using PBE potentials. In this work, the optical properties such as dielectric constants, refractive index, conductivity, extinction coefficient, loss function, and reflectivity have been studied and reported for radiation up to 20 eV. It is found that the reflectivity is about 50% in the ultraviolet (UV) region regions up to ~11 eV of incident radiation in the ultraviolet region.
Highlights
The aim of this research work is to investigate the structural, mechanical, electronic and optical properties of double perovskite Rb2SnBr6 by density functional theory (DFT) calculations
The Organic–inorganic halide perovskites have fascinated significant attention to the researcher due to their dynamic In this work, the structural, electronic and optical properties of properties such as high optical absorption potential low-cost, tunable Rb2SnBr6 has been investigated by using first-principles calculations band gap, manufacturability and high conversion efficiency for the based on the density functional theory
Rb2SnBr6 crystallized in face-centered cubic crystal with space group The elastic anisotropy (A) is defined by Zener [29], which has been
Summary
Neutron scattering (INS) spectrum of Rb2PtH6 and Rb2PtD6 have been deliberated by Parker et al [22]. The Organic–inorganic halide perovskites have fascinated significant attention to the researcher due to their dynamic In this work, the structural, electronic and optical properties of properties such as high optical absorption potential low-cost, tunable Rb2SnBr6 has been investigated by using first-principles calculations band gap, manufacturability and high conversion efficiency for the based on the density functional theory. Optoelectronic properties such photovoltaic applications [1,2,3].
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