TY - JOUR
T1 - Molecular hosts for triplet emission in light emitting diodes
T2 - A quantum-chemical study
AU - Marsal, P.
AU - Avilov, I.
AU - Da Silva Filho, D. A.
AU - Brédas, J. L.
AU - Beljonne, D.
N1 - Funding Information:
The work in Mons is partly supported by the Belgian Federal Services for Scientific, Technical, and Cultural Affairs (InterUniversity Attraction Pole 5/3) and the Belgian National Science Foundation (FNRS). David Beljonne is Research Associate from FNRS. The research of P. Marsal has been made possible by a fellowship of the European Commission, under the RTN network `LAMINATE'. The research of I. Avilov has been made possible by a fellowship of the European Commission `STEPLED' project. The work at Georgia Tech has been supported by the National Science Foundation under the STC Program award DMR-0120967 and grant CHE-0342321. We thank Klemens Brunner for providing us a copy of his paper before publication.
PY - 2004/7/11
Y1 - 2004/7/11
N2 - Correlated semiempirical and ab initio quantum-chemical methods are applied to the description of the lowest-lying triplet excited state, T1, in conjugated molecules used as hosts in phosphorescent light emitting diodes. Density functional theory is found to lead to the best agreement between measured and calculated excitation energies in a set of reference molecules. The trade-off between the barrier for charge injection and the singlet-triplet S0→T1 energy spacing is discussed in the context of the design of molecular hosts for blue triplet guest emitters.
AB - Correlated semiempirical and ab initio quantum-chemical methods are applied to the description of the lowest-lying triplet excited state, T1, in conjugated molecules used as hosts in phosphorescent light emitting diodes. Density functional theory is found to lead to the best agreement between measured and calculated excitation energies in a set of reference molecules. The trade-off between the barrier for charge injection and the singlet-triplet S0→T1 energy spacing is discussed in the context of the design of molecular hosts for blue triplet guest emitters.
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U2 - 10.1016/j.cplett.2004.05.101
DO - 10.1016/j.cplett.2004.05.101
M3 - Article
AN - SCOPUS:3042579570
VL - 392
SP - 521
EP - 528
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -