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

W.F. Pasveer, P.A. Bobbert, M.A.J. Michels, B.M.W. Langeveld-Voss, H.F.M. Schoo, J.J.A.M. Bastiaansen

Research output: Contribution to journalArticleAcademicpeer-review

10 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)392-396
JournalChemical Physics Letters
Issue number3-4
Publication statusPublished - 2003


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