Electronic structure of metal quinoline molecules from G0W0 calculations
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2014Access:
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A. Droghetti, M. Cinchetti, and S. Sanvito, Electronic structure of metal quinoline molecules from G0W0 calculations, Physical Review B, 89, 2014, 245137-Download Item:
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Abstract:
The photoemission spectra of four different metal quinoline molecules, namely, the prototypical tris(8-hydroxyquinolinato)-aluminum(III) (Alq3) complex and the related compounds Gaq3,Inq3, 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 Alq3,Gaq3, and Inq3, 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 Alq3.
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European Union (EU)
263104
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http://people.tcd.ie/sanvitoshttp://people.tcd.ie/droghea
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Author: Sanvito, Stefano; Droghetti, Andrea
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European Union (EU)Type of material:
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Physical Review B89
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organic semiconductors (OSCs)Subject (TCD):
Nanoscience & MaterialsDOI:
http://dx.doi.org/10.1103/PhysRevB.89.245137The following license files are associated with this item: