ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

First-principles calculations of physical properties of the tungsten dichalcogenides (WSe₂ and WTe₂)

A. Jabar, Y. Selmani, L. Bahmad, and S. Benyoussef

LPMAT, Faculty of Sciences Aïn Chock, Hassan II University of Casablanca, Casablanca, Morocco

E-mail: l.bahmad@um5r.ac.ma

Received: 19 June 2023  Accepted: 19 September 2023

Abstract:

In this study, we present a DFT approach to the tungsten chalcogenides WSe₂ and WTe₂ physical properties by using the “WIEN2k” package. The lattice constants of the studied compounds are calculated in the framework of the GGA-PBE approximation. In particular, we studied and discussed the magnetic properties of the WX₂ compounds (X = Se and Te). We calculated and explained the band gap values, the elastic constants, and the electronic properties of these compounds. In addition, the dielectric tensor, the optical conductivity, the refractive index, and the absorption have been illustrated. On the other hand, the thermodynamic and thermoelectric properties of the tungsten chalcogenides WSe₂ and WTe₂ have been presented. We concluded that the WX₂ (X = Se and Te) compounds exhibit semiconductor properties with the energy gap values 1.046 and 0.542 eV for WSe₂ and WTe₂, respectively. Additionally, the computed WTe₂ and WSe₂ parameters were compared to those found in the literature. Good deals have been discovered.

Keywords: WSe2 and WTe2; DFT; Optical properties; Thermoelectric properties; Tungsten

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-023-03104-8

Chemical Papers 78 (1) 483–492 (2024)