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Quantitative anomalous powder diffraction analysis of cation disorder in kesterite semiconductors

Published online by Cambridge University Press:  16 June 2016

Daniel M. Többens ,
Rene Gunder ,
Galina Gurieva ,
Julien Marquardt ,
Kai Neldner ,
Laura E. Valle-Rios ,
Stefan Zander  and
Susan Schorr
Daniel M. Többens*
Affiliation:
Helmholtz-Zentrum Berlin für Materialien und Energie, Department Structure and Dynamics of Energy Materials, Hahn-Meitner-Platz 1, 14109 Berlin, Germany
Rene Gunder
Affiliation:
Helmholtz-Zentrum Berlin für Materialien und Energie, Department Structure and Dynamics of Energy Materials, Hahn-Meitner-Platz 1, 14109 Berlin, Germany Freie Universität Berlin, Institute of Geological Sciences, Malteserstr. 74-100, 12246 Berlin, Germany
Galina Gurieva
Affiliation:
Helmholtz-Zentrum Berlin für Materialien und Energie, Department Structure and Dynamics of Energy Materials, Hahn-Meitner-Platz 1, 14109 Berlin, Germany
Julien Marquardt
Affiliation:
Helmholtz-Zentrum Berlin für Materialien und Energie, Department Structure and Dynamics of Energy Materials, Hahn-Meitner-Platz 1, 14109 Berlin, Germany Freie Universität Berlin, Institute of Geological Sciences, Malteserstr. 74-100, 12246 Berlin, Germany
Kai Neldner
Affiliation:
Helmholtz-Zentrum Berlin für Materialien und Energie, Department Structure and Dynamics of Energy Materials, Hahn-Meitner-Platz 1, 14109 Berlin, Germany Freie Universität Berlin, Institute of Geological Sciences, Malteserstr. 74-100, 12246 Berlin, Germany
Laura E. Valle-Rios
Affiliation:
Freie Universität Berlin, Institute of Geological Sciences, Malteserstr. 74-100, 12246 Berlin, Germany
Stefan Zander
Affiliation:
Helmholtz-Zentrum Berlin für Materialien und Energie, Department Structure and Dynamics of Energy Materials, Hahn-Meitner-Platz 1, 14109 Berlin, Germany
Susan Schorr
Affiliation:
Helmholtz-Zentrum Berlin für Materialien und Energie, Department Structure and Dynamics of Energy Materials, Hahn-Meitner-Platz 1, 14109 Berlin, Germany Freie Universität Berlin, Institute of Geological Sciences, Malteserstr. 74-100, 12246 Berlin, Germany
*
a)Author to whom correspondence should be addressed. Electronic mail: daniel.toebbens@helmholtz-berlin.de
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Abstract

Kesterite-type compound semiconductors, containing copper and zinc, have photovoltaic properties depending on cation distribution in the crystal structure. Anomalous diffraction allows discrimination of isoelectronic cations, in principle allowing a straightforward determination of site occupation factors from data collected at multiple energies close to the X-ray absorption edges of copper and zinc. However, extremely strong correlation between structural parameters precludes this. We present a recipe based on the direct dependency between refined occupation factors and atomic scattering power, which allows to lift the correlations and to detect issues of individual diffraction patterns or assumptions in the model, thereby allowing for reliable quantitative analysis of the Cu/Zn distribution.

Keywords

anomalous diffractionkesteritescation disorder
Type
Technical Articles
Information
Powder Diffraction , Volume 31 , Issue 3 , September 2016 , pp. 168 - 175
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Copyright
Copyright © International Centre for Diffraction Data 2016 

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