First- and Second-Order Raman Spectroscopy of Quasi-One-Dimensional ZrS 3 Single Crystal

Le résumé fourni par la source

We performed angle-resolved Raman scattering studies on quasi-one-dimensional ZrS 3, by rotating the crystals from 0° to 360° to tune the angle between the crystal axis and the polarization direction of the incident light, the significant angular dependences of the Raman peak intensities were obtained due to the quasi-one-dimensional atomic structure. Complementarily, we carried out nuclear site group analysis, and the vibrational mode of the Raman peak was deduced. The experimental results were correlated with calculations of the phonon dispersion and phonon density of states using density functional perturbation theory (DFPT) calculations, and we were able to distinguish the first- and second-order Raman peaks. Moreover, the secondary maximum in the angular dependence of the Raman scattering intensity for 320.7 cm –1 could be traced back to the combined effect of electron–hole interaction at the M 0 singularity and a large damping of intermediate scattering states.

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