Vibrational properties of 2H-PbI2 semiconductors studied via Density Functional Theory calculations

Laurent Pedesseau (1) , Jacky Even (1) , Claudine Katan (2) , Faical Raouafi (3) , Y. Wei (4) , Emmanuelle Deleporte (4) , Jean-Marc Jancu (1)

1 FOTON - Fonctions Optiques pour les Technologies de l'informatiON
2 ISCR - Institut des Sciences Chimiques de Rennes
3 LPMP - Laboratoire de Physico-chimie des Matériaux Polymères
4 LPQM - Laboratoire de Photonique Quantique et Moléculaire

Density Functional Theory is used to study the vibrational properties of 2H-PbI2 semiconductor. The Born charge tensors are determined. Calculated phonon frequencies at the Brillouin zone center are compared to Raman scattering and IR absorption measurements. The computed Raman spectra show a good agreement with available experimental data. The simulated phonon dispersion curves are compared with triple-axis neutron scattering measurements.

Mots clés: Vibrational properties; Semiconductor; DFT

Domaines: Chimie théorique et/ou physique; Optique [physics.optics]; Optique / photonique

Laurent Pedesseau, Jacky Even, Claudine Katan, Faical Raouafi, Y. Wei, et al.. Vibrational properties of 2H-PbI2 semiconductors studied via Density Functional Theory calculations. Thin Solid Films, 2013, Current Trends in Optical and X-Ray Metrology of Advanced Materials for Nanoscale Devices III, 541, pp.9-11. ⟨10.1016/j.tsf.2012.10.129⟩. ⟨hal-01864417⟩