A density functional theory study of Raman modes of cadmium hexathiohypodiphosphate (CdPS₃)

Abstract

Raman scattering investigations based on density functional theory (DFT) calculations were performed to explore the vibrational modes of a cadmium hexathiohypodiphosphate CdPS 3 single crystal. The calculations were performed to obtain the Raman spectra for the cadmium hexathiohypodiphosphate atoms to study the size dependence. Several vibrational modes indicating stretching and bending features related to Cd, S and P atoms were observed. Modifications of the frequency and intensity of different Raman modes with an increase in the number of atoms in CdPS 3 were discussed in detail. Hydrogen atoms were added in order to make the closed shell configuration and saturate the CdPS 3 as per the requisite for calculating the Raman spectra. This produced some additional modes of vibration related to hydrogen atoms. Band gap and formation energy were also calculated. The results generated are found to be in close agreement with the experimental values.

Temperature-Dependent Phase Variations in Van Der Waals CdPS3 Revealed by Raman Spectroscopy

“…Others have investigated the interlayer coupling in a CdPS 3 nanosheetbased membrane through conductivity and transport measurements [47]. Computational and theoretical efforts have also been instigated with an aim to view the molecular structure and bond vibrations [48]; however, it was not substantiated through intensive experimental analysis. Regardless, there is no comprehensive reporting on the nonlinear optical properties of layered CdPS 3 , despite its being an important compound for future applications in energy storage devices and the development of biosensing system [44].…”