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Electronic Structure Calculations for Hole‐Transporting Triphenylamine Derivatives in Polymer Light‐Emitting Diodes
Author(s) -
Kröner Dominik,
Krüger Hartmut,
Thesen Manuel W.
Publication year - 2011
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201100016
Subject(s) - triphenylamine , carbazole , oled , polymer , phosphorescence , photochemistry , monomer , materials science , absorption spectroscopy , emission spectrum , excited state , absorption (acoustics) , polyfluorene , spectral line , optoelectronics , fluorescence , chemistry , copolymer , optics , atomic physics , nanotechnology , physics , layer (electronics) , astronomy , composite material
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.