2023
DOI: 10.47191/ijcsrr/v6-i7-100
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Theoretical Investigation on Highly Efficient Quinacridone Derivatives for Green Dopant OLEDs: A DFT Simulation

Abstract: 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 ellipticit… Show more

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