Molecular hosts for triplet emission in light emitting diodes: A quantum-chemical study

• Published in: Chemical physics letters Vol. 392; no. 4; pp. 521 - 528
• Main Authors: Marsal, P, Avilov, I, da Silva Filho, D.A, Brédas, J.L, Beljonne, D
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 11-07-2004
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2004.05.101

Correlated semiempirical and ab initio quantum-chemical methods are applied to the description of the lowest-lying triplet excited state, T
1, 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 S
0
→
T
1 energy spacing is discussed in the context of the design of molecular hosts for blue triplet guest emitters.