Defect-Induced Conical Intersections Promote Nonradiative Recombination

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

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

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
Volume15
Issue number9
DOIs
StatePublished - Sep 9 2015

Keywords

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

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