Defect-Induced Conical Intersections Promote Nonradiative Recombination

Yinan Shu, B. Scott Fales, Benjamin G. Levine

Research output: Contribution to journalArticlepeer-review

47 Scopus citations


We apply multireference electronic structure calculations to demonstrate the presence of conical intersections between the ground and the first excited electronic states of three silicon nanocrystals containing defects characteristic of the oxidized silicon surface. These intersections are accessible upon excitation at visible wavelengths and are predicted to facilitate nonradiative recombination with a rate that increases with decreasing particle size. This work illustrates a new framework for identifying defects responsible for nonradiative recombination.

Original languageEnglish (US)
Pages (from-to)6247-6253
Number of pages7
JournalNano letters
Issue number9
StatePublished - Sep 9 2015

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.


  • Nonradiative recombination
  • conical intersection
  • graphics processing units
  • silicon nanoparticles
  • silicon-silicon oxide interface
  • trap state


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