TY - JOUR
T1 - Charge-transfer states and white emission in organic light-emitting diodes
T2 - A theoretical investigation
AU - Fang, Yan
AU - Gao, Shengli
AU - Yang, Xia
AU - Shuai, Z.
AU - Beljonne, D.
AU - Brédas, J. L.
N1 - Funding Information:
The work at CAS is supported by NSF-China project No. 90203015 and the Ministry of Science and Technology of China “973 program” project No. 2002CB613406. The work in Mons is partly supported by the Belgian Federal Government Office for Scientific, Technological, and Cultural Affairs in the framework of the Inter-University Attraction Pole program P5/03 and by the European Commission “STEPLED” project. The work at Arizona/Georgia Tech is partly supported by the National Science Foundation (through the Science and Technology Program under Agreement Number DMR 0120967 and through grant CHE-0078819), the Office of Naval Research, and the IBM Shared University Research Program. DB is a senior research associate of the Belgian National Science Foundation (FNRS).
PY - 2004/3/18
Y1 - 2004/3/18
N2 - Efficient white light emission has been recently reported in an electroluminescent device where the active material is a complex made of N,N′-bis(α-naphthyl)-N,N′-diphenyl-1,1′-biphenyl-4, 4′-diamine (NPB) and a boron-fluorine derivative of 1,6-bis(2-hydroxy-5-methylphenyl)pyridine ((mdppy)BF). Here, we investigate theoretically the intermolecular charge transfer in the materials. The interfacial layer is modeled on the basis of a simple dimer structure, for which the lowest excited states are described in the framework of a correlated quantum-chemical semiempirical technique. From the analysis of the calculated excited-state wavefunctions, we find that the lowest excited state possesses significant contributions from charge-transfer excitations from the donor (NPB) to the acceptor ((mdppy)BF). The influence of intermolecular distance and medium polarization are also explored.
AB - Efficient white light emission has been recently reported in an electroluminescent device where the active material is a complex made of N,N′-bis(α-naphthyl)-N,N′-diphenyl-1,1′-biphenyl-4, 4′-diamine (NPB) and a boron-fluorine derivative of 1,6-bis(2-hydroxy-5-methylphenyl)pyridine ((mdppy)BF). Here, we investigate theoretically the intermolecular charge transfer in the materials. The interfacial layer is modeled on the basis of a simple dimer structure, for which the lowest excited states are described in the framework of a correlated quantum-chemical semiempirical technique. From the analysis of the calculated excited-state wavefunctions, we find that the lowest excited state possesses significant contributions from charge-transfer excitations from the donor (NPB) to the acceptor ((mdppy)BF). The influence of intermolecular distance and medium polarization are also explored.
KW - Charge-transfer states
KW - Organic light-emitting diodes
KW - Quantum chemical calculations
KW - White emission
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U2 - 10.1016/j.synthmet.2003.09.022
DO - 10.1016/j.synthmet.2003.09.022
M3 - Article
AN - SCOPUS:1542365271
SN - 0379-6779
VL - 141
SP - 43
EP - 49
JO - Synthetic Metals
JF - Synthetic Metals
IS - 1-2
ER -