Unveiling the structural, dynamical, elastic, and electronic properties of cuboid silver tetrathiotungstate by means
Mounir Ould-Mohamed1, Tarik Ouahrani2, Alfonso Muñoz3
1LPTHIRM, Département de physique, Faculté des sciences, Université Saâd DAHLAB-Blida 1, B.P. 270 Route de Soumâa, 09000 Blida, Algeria.
Abstract:
We present for the first time a theoretical study of the structural stability and physical properties of the newly synthesized Ag2WS4. The study contributes to a better understanding of its electronic and vibrational properties, which is fundamental for the optimization of the technological applications of Ag2WS4. Calculations have been carried out by means of density-functional theory. The obtained results support that Ag2WS4is thermodynamically, mechanically, and dynamically stable in a tetragonal layered structure, in good agreement with experiments. Calculations have also been used to obtain phonon frequencies, their assignments, and the Raman scattering spectrum. Furthermore, we show that Ag2WS4has a brittle structure, that is governed by van der Waals interactions, which favors its exfoliation as a low-dimensional structure. Additionally, the results show that Ag2WS4has a band gap of 2.02 eV with a favorable band-edge diagram for water splitting as well as for optoelectronic applications.
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