First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds

TL;DR

This study uses first principles calculations to comprehensively analyze the structural, mechanical, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds, providing valuable theoretical insights.

Contribution

It presents the first detailed first principles prediction of multiple properties of Sb2S3 and Sb2Se3, including elastic, electronic, and optical characteristics.

Findings

Structural parameters agree with experimental data

Elastic constants and related mechanical properties are calculated

Optical properties such as dielectric functions are estimated

Abstract

We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds. The calculations have been carried out within the local density approximation using norm conserving pseudopotentials. The lattice parameters, bulk modulus, and its pressure derivatives of the these compounds have been obtained. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities and Debye temperature have also been estimated in the present work. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valance electrons and the effective optical dielectric constant are calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.