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 journalArticle

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

Fingerprint

X ray absorption
Nanocrystals
nanocrystals
fine structure
Doping (additives)
Atoms
atoms
x rays
data structures
X ray absorption spectroscopy
Multiple scattering
Zinc
X ray diffraction
wurtzite
absorption spectroscopy
interstitials
simulation
zinc
scattering
diffraction

ASJC Scopus subject areas

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

Cite this

Localization of Ag Dopant Atoms in CdSe Nanocrystals by Reverse Monte Carlo Analysis of EXAFS Spectra. / Kompch, Alexander; Sahu, Ayaskanta; Notthoff, Christian; Ott, Florian; Norris, David J.; Winterer, Markus.

In: Journal of Physical Chemistry C, Vol. 119, No. 32, 06.07.2015, p. 18762-18772.

Research output: Contribution to journalArticle

Kompch, Alexander ; Sahu, Ayaskanta ; Notthoff, Christian ; Ott, Florian ; Norris, David J. ; Winterer, Markus. / Localization of Ag Dopant Atoms in CdSe Nanocrystals by Reverse Monte Carlo Analysis of EXAFS Spectra. In: Journal of Physical Chemistry C. 2015 ; Vol. 119, No. 32. pp. 18762-18772.
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