Characterization of electronic structures and spectral properties of the emitting material molecule Cu(I) complexes containing fluorene moiety: a DFT/TDDFT study

DOI

10.2991/ic3me-15.2015.13How to use a DOI?

Keywords

Copper(I) complexes; Luminescent materials; Organic light emitting diodes; Blue light

Abstract

Copper (I) complexes comprise an important class of luminescent materials in organic light emitting diodes (OLED). A Cu(I) complexes, [Cu(POP)(fluPy-Imidazole)]+ (1), where fluPy-imidazole = 2-(4,5-dihydro-1H-imidazol-2-yl)-5-(9H-fluoren-2-yl)pyridine, POP= bis[2-diphenylphosphino]-phenyl]ether, was investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The optimized ground structures show that the fluorene ring is not coplanar with the imidazole ring. The HOMO is character, while the LUMO is * orbitals of the Py-imidazole ligands. The lowest lying absorption band of the complexes has the HOMO-1 LUMO transition configurations resulting in the MLCT/LLCT characters

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Rongfeng Zhong
AU  - Hongying Xia
AU  - Feng Zhao
PY  - 2015/08
DA  - 2015/08
TI  - Characterization of electronic structures and spectral properties of the emitting material molecule Cu(I) complexes containing fluorene moiety: a DFT/TDDFT study
BT  - Proceedings of the 3rd International Conference on Material, Mechanical and Manufacturing Engineering
PB  - Atlantis Press
SP  - 74
EP  - 77
SN  - 2352-5401
UR  - https://doi.org/10.2991/ic3me-15.2015.13
DO  - 10.2991/ic3me-15.2015.13
ID  - Zhong2015/08
ER  -