FIRST-PRINCIPLES SIMULATION: STUDY OF THE STRUCTURAL, ELECTRONIC, MECHANICAL AND OPTICAL PROPERTIES OF DISULFIDE XS2 (X=Ta, Ti) COMPOUNDS FOR OPTOELECTRONIC APPLICATIONS

R. M. Arif Khalil, Muhammad Iqbal Hussain, Saba Arshad, Fayyaz Hussain, Anwar Manzoor Rana and Hafiz M. Asif Javed
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R. M. Arif Khalil: Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan
Muhammad Iqbal Hussain: Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan†Department of Physics, University of Education, Lahore 54000, Pakistan
Saba Arshad: Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan
Fayyaz Hussain: Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan
Anwar Manzoor Rana: Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan
Hafiz M. Asif Javed: ��Department of Physics, University of Agriculture Faisalabad, Faisalabad 38000, Pakistan

Surface Review and Letters (SRL), 2022, vol. 29, issue 06, 1-11

Abstract: First-principles simulation has been performed to investigate the structural, electronic and optical properties of two disulfide compounds, i.e. XS2 (X=Ta, Ti). The properties are examined through the density functional theory (DFT) with the implementation of Cambridge series total energy package (CASTEP) code. As regards, the structural and electronic analyses are done by Perdew–Burke–Ernzerhof-generalized gradient approximation (PBE-GGA) and hybrid Heyd–Scuseria–Ernzerhof (HSE06) functional and their results are compared herewith. The values of lattice parameters obtained through geometry optimization for TaS2 with GGA and HSE06 are a=b=3.27Å and c=12.89Å and a=b=3.31Å and c=12.09Å, respectively, while for TiS2 these parameters are found as a=b=3.39Å and c=5.69Å. These values are found in agreement with the experimental values. The electronic band structure, as well as density of states (DOS) of these structures, show their semiconducting nature with the direct bandgap of 1.9eV (PBE-GGA) and 2.05eV (HSE06) for TaS2 and 0.09eV (PBE-GGA) and 0.13eV (HSE06) for TiS2. The mechanical study of these compounds also has been anticipated using Voigt–Reuss–Hill approximation under the pressure range 0–30GPa to show their stability by calculating the elastic parameters, i.e. Young’s modulus, bulk and shear modulus, Poisson’s ratio, Pugh’s ratio and anisotropic factor. The analysis of optical properties divulges that TiS2 material possesses maximum absorptivity in the UV range of incident photon’s energy with minimum energy loss and decrease in reflectivity. Our comprehensive study about the considered compounds delineates them as potential candidates for technological applications in optoelectronic devices.

Keywords: Ultraviolet; projected density; TDOS; absorptivity; PBE-GGA functional (search for similar items in EconPapers)
Date: 2022
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DOI: 10.1142/S0218625X22500834

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