Effects of surface termination on the band gap of ultrabright (formula presented) nanoparticles: Experiments and computational models

G. Belomoin, E. Rogozhina, J. Therrien, P. V. Braun, L. Abuhassan, M. H. Nayfeh, L. Wagner, L. Mitas

Research output: Contribution to journalArticle

Abstract

A (formula presented) particle, with five atoms constituting a tetrahedral core and 24 atoms constituting a H-terminated reconstructed Si surface was recently proposed as a structural prototype of ultrasmall ultrabright particles prepared by electrochemical dispersion from bulk Si. We replace the H termination with a N linkage (in butylamine) and O linkage (in pentane). The emission band for N-termination downshifts by 0.25 eV from that of H termination, whereas it blueshift 0.070 eV for C termination. We use density-functional approaches to calculate the atomic structures and correction from the quantum Monte Carlo method to estimate the highest occupied-lowest unoccupied molecular-orbital band gap. We find a downshift of 0.25 eV for N termination and very little for C termination. These features are discussed in terms of exciton penetration in the capping material.

Original languageEnglish (US)
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number19
DOIs
StatePublished - Jan 1 2002

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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