Dataset for "Resonance-Induced Anomalies in Temperature-Dependent Raman Scattering of PdSe2"

The dataset contains the inputs necessary to reproduce the theoretical calculations presented in the associated paper, the abstract of which is as follows:

We report a comprehensive Raman study of the phonon behaviour in bulk and trilayer PdSe2 in the temperature range 5 K-300 K. In the bulk, a remarkable change in the Raman spectrum was observed at 120 K: a significant enhancement of the out-of-plane phonon A1g mode, accompanied by a suppression of the in-plane A2g and B21g modes. This intriguing behavior is attributed to a temperature-dependent resonant excitation effect. Our findings are corroborated by density functional theory (DFT) calculations which confirm an anisotropic electron-phonon coupling related to the relevant optical transitions. Furthermore, nonlinear frequency shifts were identified in all modes, indicating the decay of an optical phonon into multiple optical-acoustic phonons. The study of the Raman emission reported here, complemented by linear optical spectroscopies, bring out a new and unexpected scenario for the vibrational properties of PdSe2 that holds substantial promise for advanced thermoelectric and optical device applications.