Étude théorique des propriétés structurales et optiques de nanoparticules de CdSe et de leur mécanisme de formation

Abstract

The first and main part of this work attempts to elucidate the reaction path of the CdSe quantum dots’ synthesis, and especially their nucleation, using density functional theory (DFT). The studied synthesis uses cadmium acetate and trialkylphosphine selenide as reactants. It is carried out at 120°C and 3 bar. The energy profile of involved species is established for temperature and pressure variations. The two paths contemplated provide thermochemical information about the nucleation of CdSe. In the continuity of the first part, the second one is dedicated to the study of the respective structures of CdnSen where n=2, 13 and 33, with a focus on Cd13Se13. The interactions of Cd13Se13 with acetate and cadmium acetate ligands are studied regarding their stability and some of their characteristics resulting from UV-visible absorption spectroscopy.