Study of the Structural, Electronic and Optical Properties of 1T-ZrX₂ Materials (X=S, Se, Te)

Abstract:

The Electronic and optical properties of zirconium dichalcogenides (ZrS₂,ZrSe_2, andZrTe₂),have been explored via ab-initio methods based on the density functionaltheory (DFT) within the frame of generalized gradient approximation (GGA) and a couplingtechnique between the plane wave (PW) and the pseudo-potential (PP) approaches. Theobtained results showed that ZrS₂ and ZrSe₂ are semiconducting materials with energy gapsof 1.15 eV and 0.3 eV respectively from the valence band maximum located at G point andthe conduction band minimum located at L point, while ZrTe₂ showed a metallic characterwith a density of states at the Fermi level of about 0.8 states/eV. Based on a Kramers–Kroniganalysis of the reflectivity, we have obtained the spectral dependence of the real andimaginary parts of the complex dielectric function (ε₁ and ε₂, respectively) and the refractiveindex (n). The collected data were used for the calculation of absorption coefficient,reflectivity index, conductivity, and electron energy loss function of ZrS₂, ZrSe_2, and ZrTe₂ forradiation up to 20 eV. All three chalcogenides were found to be good absorbers of ultravioletradiation. The reflectivity of ZrS₂ is low in the visible and near-ultraviolet region butincreases sharply for higher photon energies and approaches 96% at ~18.5 eV. The R(ω) spectrum of ZrTe₂, on the other hand, is non-selective and remains above 50% over a widerange of energies from infrared to ultraviolet which suggeststhe potential application of thismaterial as an effective solar reflector. On the other hand, the refractive indices of ZrS₂, ZrSe_2,and ZrTe₂ in the visible range are high. The optical spectra show moderate anisotropy concerning the electric field polarization of the incident light.

• Periodical: Solid State Phenomena (Volume 335)
• Pages: 3-13
• DOI: https://doi.org/10.4028/p-775o97
• Online since: July 2022
• Authors: Ibtissam Guesmi*, Allal Challioui, Larbi El Farh, Siham Malki, Zakariae Darhi
• Keywords: DFT-ZrX₂(X=S, Se, Te), Dielectric Properties, Optical Properties

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