Étude quanto-chimique des propriétés électroniques et optiques des composés oxadiazoliques à propriétés électroluminescentes (OLED)

Abstract

The aim of the work presented in this memorandum is the quantochemical study of the electronic and optical properties of a series of oxadiazole compounds with electroluminescent properties and which can be used in OLED (organic light-emitting diode) devices.  The electronic properties were calculated with the DFT/B3LYP method and the optical properties were calculated with the DFT methods (PBE0 and M06-2X) and with the basis set 6-31G (d, p) using the GAUSSIAN 09 software.  The results obtained in this memorandum allowed us to design a 5-layer OLED device. In addition, the fluorescence and phosphorescence spectra show that the studied compounds emit visible light.