Charge-transfer states and white emission in organic light-emitting diodes: A theoretical investigation

Yan Fang, Shengli Gao, Xia Yang, Z. Shuai, D. Beljonne, J. L. Brédas

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)43-49
Number of pages7
JournalSynthetic Metals
Issue number1-2
StatePublished - Mar 18 2004
Externally publishedYes


  • Charge-transfer states
  • Organic light-emitting diodes
  • Quantum chemical calculations
  • White emission

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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