Electronic Structure and Charge Transport Properties of Copper-, Silver- and Gold- Quinolates utilizing Dispersion-Corrected Density Functional Theory for Application in Organic Light Emitting Diodes

Abstract

The electronic and charge transport properties of Metal-Quinolates (Metal=Cu, Ag, Au) compounds are theoretically investigated and compared with Lithium Quinolates using Austin-Frisch-Petersson functional with dispersion (APFD) corrected density functional theory (DFT).  The calculated energy gap between Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital of LiQ, CuQ, AgQ and AuQ are 3.40 eV. 2.49 eV, 1.91 eV and 2.15 eV.  The ionization potential, electron affinity and charge transport properties of the compounds are calculated. We find that the charge transport rate of AgQ is higher than that of LiQ, CuQ and AuQ. Our study suggest that AgQ is the most efficient charge transport material for OLEDs.