Articles

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

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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.

Theoretical Study of Determination the Energy Gap of Murrastanine-A Conjugated Metal Using Density Functional Theory (DFT)

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The research has been carried out to determine the energy gap of the compound murrastanine-a conjugated with period 4 metals. The calculation of the energy gap is carried out theoretically using computational methods with density functional theory (DFT) and the basis set 6-31G*/B3LYP through NWChem software. The results showed that all period 4 metal conjugations could reduce the energy gap of the murrastanine-a compound except for conjugation with gallium metal. The energy gap of the murrastanine-a compound decreased from 4.479 eV to 4.444 until 0.019 eV. The presence of conjugation with metals makes the energy gap of murrastanine-a diverse so that it can increase its potential use. CaM2, CuM2, and AsM5 complexes can be potential as high-temperature sensors. CrM6 and FeM2 complexes can be potential as solar cells. KM, CaM2, TiM4, ZnM2, GeM2, and AsM3 complexes can be potential as blue LED devices. Complex compounds resulting from the conjugation process with period 4 metals can be formed stably except for complexes with potassium and calcium metals which are characterized by the absence of charge distribution.