Inflexible stoichiometry in bulk pyrite FeS as viewed by in situ and high-resolution X-ray diffraction.

Acta Crystallogr B Struct Sci Cryst Eng Mater

Department of Materials Science and Engineering, Frederick Seitz Materials Research Laboratory, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.

Published: October 2018

Non-stoichiometry is considered to be one of the main problems limiting iron pyrite, FeS, as a photovoltaic absorber material. Although some historical diffraction experiments have implied a large solubility range of FeS with δ up to 0.25, the current consensus based on calculated formation energies of intrinsic defects has lent support to line-compound behavior. Here it is shown that pyrite stoichiometry is relatively inflexible in both reductive conditions and in autogenous sulfur partial pressure, which produces samples with precise stoichiometry of FeS even at different Fe/S ratios. By properly standardizing in situ gas-flow X-ray diffraction measurements, no significant changes in the lattice parameter of FeS can be resolved, which portrays iron pyrite as prone to forming sulfur-deficient compounds, but not intrinsic defects in the manner of NiS.

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Source
http://dx.doi.org/10.1107/S2052520618010144DOI Listing

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