Theoretical Investigation on Highly Efficient Quinacridone Derivatives for Green Dopant OLEDs: A DFT Simulation

The present computational work deals with the Quinacridone green dopant theoretical organic light emitting diode molecule has been carried out with density functional theory by using Gaussian09 package. All the quantum chemical calculations have been performed with HF, B3LYP and B3PW91 functional methods. The structural parameter, bond topological analysis and the corresponding electrostatic and transport properties of the OLED molecule has been calculated. The laplacian of electron density and bond ellipticity of molecule have been studied for various optimized methods. The atomic charges of the molecule for different optimized methods has been analysed with AIM, MPA and NPA charges. The HLG of the molecule are calculated from different optimized basis sets. The HF method value is 8.49 eV. The B3LYP and B3PW91 methods energy values are 3.13 eV and 3.12 eV respectively. These values are most equal to the energy gap obtained from density of states (DOS) spectrum. Hence, the ESP shows that expend of O-atoms and the charge accumulated through Quinacridone OLED molecule. The grateful Quinacridone green dopant derivative molecule is high quantum efficiency, longer lifetime and very useful to industrial organic pigment of these molecules.