TY  - JOUR
A1  - Kröner, Dominik
A1  - Krüger, Hartmut
A1  - Thesen, Manuel W.
T1  - Electronic structure calculations for Hole-Transporting Triphenylamine Derivatives in Polymer Light-Emitting Diodes
JF  - Macromolecular theory and simulations
N2  - Hole-transporting polymers based on polyethene-triphenylamine derivatives are investigated with respect to their UV/Vis spectra. Two substituents, N-phenyl-1-naphthylamine and carbazole, are examined as their respective polymer light-emitting diodes (PLEDs) show very different luminous efficiencies. In order to identify the origin of these phenomena electronic structure calculations based on TD-DFT were performed using monomer models of the hole-transporting polymers. In experiment these hole-transporting polymers show very specific differences in their absorption and emission (fluorescence and phosphorescence) spectra. The analysis of the simulated absorption and emission spectra, the MOs as well as the ground and excited state geometries give explanations for the different optical performances of the corresponding PLEDs.
KW  - charge transport
KW  - luminescence
KW  - organic light-emitting diodes
KW  - polystyrenes
KW  - quantum chemistry
Y1  - 2011
U6  - https://doi.org/10.1002/mats.201100016
SN  - 1022-1344
VL  - 20
IS  - 9
SP  - 790
EP  - 805
PB  - Wiley-Blackwell
CY  - Malden
ER  -