Electroluminescence spectra in weakly coupled single-molecule junctions

J. S. Seldenthuis, H. S J Van Der Zant, Mark A Ratner, J. M. Thijssen

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We have combined ab initio quantum chemistry calculations with a rate-equation formalism to analyze electroluminescence spectra in single-molecule junctions, measured recently by several groups in scanning tunneling microscope setups. In our method, the entire vibrational spectrum is taken into account. Our method leads to good quantitative agreement with both the spectroscopic features of the measurements and their current and voltage dependence. Moreover, our method is able to explain several previously unexplained features. We show that in general, the quantum yield is expected to be suppressed at high bias, as is observed in one of the measurements. Additionally, we comment on the influence of the vibrational relaxation times on several features of the spectrum.

Original languageEnglish
Article number205430
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number20
DOIs
Publication statusPublished - May 19 2010

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Electroluminescence
electroluminescence
Quantum chemistry
Molecules
quantum chemistry
Vibrational spectra
Quantum yield
molecular relaxation
Relaxation time
vibrational spectra
molecules
Microscopes
relaxation time
microscopes
formalism
Scanning
scanning
Electric potential
electric potential

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Electroluminescence spectra in weakly coupled single-molecule junctions. / Seldenthuis, J. S.; Van Der Zant, H. S J; Ratner, Mark A; Thijssen, J. M.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 20, 205430, 19.05.2010.

Research output: Contribution to journalArticle

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