Unveiling the structural, dynamical, elastic, and electronic properties of cuboid silver tetrathiotungstate by means of ab initio calculations.

We present for the first time a theoretical study of the structural stability and physical properties of the newly synthesized Ag 2 WS 4 . The study contributes to a better understanding of its electronic and vibrational properties, which is fundamental for the optimization of the technological applications of Ag 2 WS 4 . Calculations have been carried out by means of density-functional theory. The obtained results support that Ag 2 WS 4 is 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 Ag 2 WS 4 has 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 Ag 2 WS 4 has a band gap of 2.02 eV with a favorable band-edge diagram for water splitting as well as for optoelectronic applications.