Details zur Publikation

Referenztyp Zeitschriften
DOI / URL Link
Titel (primär) Are Re (i) phenanthroline complexes suitable candidates for OLEDs? Answers from DFT and TD-DFT investigations
Autor Velmurugan, G.; Ramamoorthi, B.K.; Venuvanalingam, P.;
Journal / Serie Physical Chemistry Chemical Physics
Erscheinungsjahr 2014
Department OEC;
Band/Volume 16
Heft 39
Sprache englisch;
POF III (gesamt) T42;
UFZ Querschnittsthemen RU3;
Abstract

The electronic structure and spectroscopic properties of seven recently reported rhenium(I) phenanthroline complexes were investigated theoretically by density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. All the seven complexes are shown here to be better electron transport materials with high quantum efficiency in OLED devices due to their high electron transport mobility and low λelectron values. Particularly, among these seven chosen complexes the difference between λhole and λelectron for tricarbonyl Re(I) complexes is smaller, suggesting that these complexes have a better hole- and electron-transport balance in OLED devices. The absorption is associated with 1MLCT/1LLCT transitions while the emission transition has 3MLCT/3LLCT/3ILCT character as revealed by natural transition orbital (NTO) analysis. The calculated results show that the absorption and emission transitions and device efficiency can be changed by varying the nature and position of the axial ligands as revealed by the structural and bonding features of the complexes through natural bond orbital (NBO) and quantum theory of atoms in molecule (QTAIM) analysis.

ID 16198
dauerhafte UFZ-Verlinkung https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=16198
Velmurugan, G., Ramamoorthi, B.K., Venuvanalingam, P. (2014):
Are Re (i) phenanthroline complexes suitable candidates for OLEDs? Answers from DFT and TD-DFT investigations
Phys. Chem. Chem. Phys. 16 (39), 21157 - 21171