Localization of Ag Dopant Atoms in CdSe Nanocrystals by Reverse Monte Carlo Analysis of EXAFS Spectra

Alexander Kompch, Ayaskanta Sahu, Christian Notthoff, Florian Ott, David J. Norris, Markus Winterer

Research output: Contribution to journalArticlepeer-review

Abstract

The structure of CdSe nanocrystals doped with 0.2%-2.5% Ag corresponding to 1.1-13.6 Ag atoms per nanocrystal is studied in detail by a combination of X-ray diffraction (XRD) and X-ray absorption spectroscopy at the Ag-K, Cd-K, and Se-K edges. X-ray absorption near-edge structure (XANES) data are compared with ab initio multiple scattering simulations. Extended X-ray absorption fine structure (EXAFS) spectra are analyzed by reverse Monte Carlo (RMC) simulations. The XANES data provide evidence that Ag is located inside the CdSe nanocrystals, and the EXAFS spectra show that the local structure of Ag can be described by tetrahedral interstitial sites in either wurtzite or zinc blende lattices similar to the coordination of Ag in Ag2Se.

Original languageEnglish (US)
Pages (from-to)18762-18772
Number of pages11
JournalJournal of Physical Chemistry C
Volume119
Issue number32
DOIs
StatePublished - Jul 6 2015

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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