Strained noble metal di chalcogenides PtX2 (X = S, Se) mono-layer: Ab initio study of electronic and lattice dynamic properties

- Mono-layers of noble metal di chalcogenides PtX2 (X = S, Se) were synthesized theoretically.
- A linear variation in band gap is observed on applying biaxial strain on it.
- A significant modification in the phonon spectrum for biaxial strain of 4% has been observed.

Electronic properties of noble metal dichalcogenides PtX2 (X = S, Se) mono-layers have been studied using plane wave pseudopotential method based on density functional theory. The band gap is observed to be as 1.94 eV (1.37 eV) in case of PtS2 (PtSe2) mono-layer which is found to be in close agreement with previous known results. A further variation in band gap is observed in both the two mono-layers on applying biaxial tensile as well as compressional strain. Phonon spectrum of these mono-layers and its strained structure reflects its dynamical stability.