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

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Kompch Alexander, Sahu Ayaskanta, Notthoff Christian, Ott Florian, Norris David J., Winterer Markus,
Project Electronic Impurity Doping of Semiconductor Nanocrystals
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Original article (peer-reviewed)

Journal The Journal of Physical Chemistry C
Volume (Issue) 119(32)
Page(s) 18762 - 18772
Title of proceedings The Journal of Physical Chemistry C
DOI 10.1021/acs.jpcc.5b04399


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.