Electronic structure of metal quinoline molecules from G(0) W-0 calculations

Article

关键词: AB-INITIO CALCULATIONS;    DENSITY FUNCTIONALS;    ORGANIC MATERIALS;    GREENS-FUNCTION;    SPIN;    ENERGIES;    SEMICONDUCTORS;    POLARIZATION;    LUMINESCENCE;    SPECTROSCOPY;   

DOI  :  10.1103/PhysRevB.89.245137

来源: SCIE

【 摘 要 】

The photoemission spectra of four different metal quinoline molecules, namely, the prototypical tris(8-hydroxyquinolinato)-aluminum(III) (Alq(3)) complex and the related compounds Gaq(3), Inq(3), and tris-(9-hydroxyphenalen-1oate)-aluminum(III) [Al(OP)(3)] are compared to the electronic structure computed with different first-principles methods. In general, we found that, for Alq(3), Gaq(3), and Inq(3), the molecular orbitals obtained with density functional theory and hybrid functionals represent a good approximation to the quasiparticle states. The same conclusion can be partially extended to the interesting case of Al(OP)(3), although a direct comparison between theoretical and experimental results appears rather difficult for states, which are lower in energy than the first ten highest occupied molecular orbitals. Taking our results as a starting point we critically discuss the different available experimental data concerning the charge transport gap of Alq(3).

【 授权许可】

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