dc.contributor.author | Sanvito, Stefano | en |
dc.contributor.author | Droghetti, Andrea | en |
dc.date.accessioned | 2015-05-06T10:48:08Z | |
dc.date.available | 2015-05-06T10:48:08Z | |
dc.date.issued | 2014 | en |
dc.date.submitted | 2014 | en |
dc.identifier.citation | A. Droghetti, M. Cinchetti, and S. Sanvito, Electronic structure of metal quinoline molecules from G0W0 calculations, Physical Review B, 89, 2014, 245137- | en |
dc.identifier.other | Y | en |
dc.description | PUBLISHED | en |
dc.description.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. | en |
dc.format.extent | 245137 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physical Review B | en |
dc.relation.ispartofseries | 89 | en |
dc.rights | Y | en |
dc.subject | organic semiconductors (OSCs) | en |
dc.title | Electronic structure of metal quinoline molecules from G0W0 calculations | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/droghea | en |
dc.identifier.rssinternalid | 99916 | en |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.89.245137 | en |
dc.relation.ecprojectid | info:eu-repo/grantAgreement/EC/FP7/263104 | |
dc.rights.ecaccessrights | openAccess | |
dc.subject.TCDTheme | Nanoscience & Materials | en |
dc.identifier.orcid_id | 0000-0002-0291-715X | en |
dc.contributor.sponsor | European Union (EU) | en |
dc.contributor.sponsorGrantNumber | 263104 | en |
dc.identifier.uri | http://hdl.handle.net/2262/73850 | |