STRUCTURAL, MECHANICAL AND OPTOELECTRONIC STUDY OF DOUBLE PEROVSKITE Cs2SnBr6 USING FIRST PRINCIPLES CALCULATION

Md Abdur Razzaq,Tarikul Islam

doi:10.37516/global.j.mater.sci.eng.2020.0125

Md Abdur Razzaq, Tarikul Islam

Open Access

https://doi.org/10.37516/global.j.mater.sci.eng.2020.0125

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Abstract

The structural, mechanical, electronic and optical properties of double perovskite Cs2SnBr6 have been measured by density functional theory (DFT) calculations. The calculated value of lattice parameter is perfectly tailored with the experimental data. The material shows ductile behavior by Paugh’s ductility index (B/G) at ambient condition. The anisotropic nature of this compound is endorsed by the calculation of Zener anisotropy factor. The direct band gap semiconducting nature with the value of gap is 1.33 eV using PBE potential is also corroborated by electronics properties. Eventually, different optical properties of Cs2SnBr6 such as dielectric constants, refractive index, conductivity, absorption, reflectivity and loss function have been observed and disclose for radiation up to 20 eV. Finally the optical properties corroborate the optoelectronic applications of this compound as all as elite candidate for photovoltaic perovskite solar cells.

Highlights

The structural, mechanical, electronic and optical properties of double perovskite Cs2SnBr6 have been measured by density functional theory (DFT) calculations
Recent study ensures that the power The Cs2SnBr6 double perovskite was performed using DFT in the conversion efficiency (PCE) up to 25.2% make these lead containing Cambridge Serial Total Energy Package (CASTEP) code [13]
The dielectric of inorganic halide perovskites Cs2TiX6 (X = Br, I) using first-principles function, ε(ω) is a crucial parameter to describe the optical properties calculations based on density functional theory [10]

Summary

INTRODUCTION

Where u is used as the unit vector to describe the polarization of the conditions of stability of a cubic crystal known as Born stability criteria [17] are given as follows: C11 > 0, C44 > 0, C11 – C12 > 0 and C11 + 2C12 > 0 incident electric field, ω is the frequency of light, e is electronic charge, The calculated value of elastic constants confirms that the compound ψ c k and ψ v k are the conduction and valence band wave functions at k, respectively.

RESULTS & DISCUSSION

Mechanical Properties k point

Optical Properties