Strained Interface Defects in Silicon Nanocrystals

Benjamin G. Lee, Daniel Hiller, Jun Wei Luo, Octavi E. Semonin, Matthew C. Beard, Margit Zacharias, Paul Stradins

Research output: Contribution to journalArticlepeer-review

63 Scopus Citations


The surface of silicon nanocrystals embedded in an oxide matrix can contain numerous interface defects. These defects strongly affect the nanocrystals' photoluminescence efficiency and optical absorption. Dangling-bond defects are nearly eliminated by H 2 passivation, thus decreasing absorption below the quantum-confined bandgap and enhancing PL efficiency by an order of magnitude. However, there remain numerous other defects seen in absorption by photothermal deflection spectroscopy; these defects cause non-radiative recombination that limits the PL efficiency to <15%. Using atomistic pseudopotential simulations, we attribute these defects to two specific types of distorted bonds: Si-Si and bridging Si-O-Si bonds between two Si atoms at the nanocrystal surface.

Original languageAmerican English
Pages (from-to)3223-3232
Number of pages10
JournalAdvanced Functional Materials
Issue number15
StatePublished - 2012

NREL Publication Number

  • NREL/JA-5200-54580


  • atomistic pseudopotential method
  • interface defects
  • optical absorption
  • photothermal deflection spectroscopy
  • silicon nanocrystals


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