Use of Phonon Confinement Model in Simulation of Raman Spectra of Nanostructured Materials

The simulation of the Raman spectra of nanostructured materials, where the effects of frequency shift and asymmetric broadening of the Raman modes play an important role, can be very useful in systematic characterization of these materials. Use of phonon confinement model for calculating Raman spectra of different nanomaterials is considered both from the viewpoint of different confinement function and the confinement strength, as well as the dimensionality of the confinement model. The phonon dispersion relations and the choice of their approximation are also studied. The influence of particle size distribution on the shape of the calculated spectra is discussed and contributions of Gaussian and asymmetric Gaussian distribution are compared. The effects of average and inhomogeneous strain on the behavior of simulated Raman spectra are also discussed. The results of the phonon confinement model are compared to the experimental spectra of CeO2 and anatase TiO2 nanopowders.