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Ab initio study of energy-level alignments in polymer-dye blends

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Author: Pasveer, W.F. · Bobbert, P.A. · Michels, M.A.J. · Langeveld-Voss, B.M.W. · Schoo, H.F.M. · Bastiaansen, J.J.A.M.
Publisher: Elsevier
Place: Amsterdam
Institution: TNO Industrie
Source:Chemical Physics Letters, 3-4, 381, 392-396
Identifier: 237387
Keywords: Chemistry · dyes · polymers · ab initio calculation · colors · cyclic potentiometry · density · electrons · energy


Polymers with a small amount of dye blended in offer an attractive possibility to change the color of the emitted light by changing the dye. We present ab initio calculations within density-functional theory of the HOMO/ LUMO energies for dipyrrolomethane dyes, polyphenylenevinylene and polyfluorene. Special attention is paid to the trends in these energies with variation of the sidegroups of the dyes as observed in cyclic-voltammetry measurements. From the energy-level alignments between dye and polymer we can understand and predict electron and hole trapping, crucial processes for the functioning of light-emitting devices based on these blends.