Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS2
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Sun-2011-Intrinsic stoichiometry and oxygen.pdf
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Author(s)
Sun, Ruoshi
Chan, Maria K.
Kang, ShinYoung
Ceder, Gerbrand
Date Issued
July 2011
Journal
Physical Review B
Publisher
American Physical Society
Citation
Sun, Ruoshi et al. “Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS_{2}.” Physical Review B 84 (2011): n. pag. Web. 30 Nov. 2011. © 2011 American Physical Society
Version
Final published version
Abstract
The stoichiometry and ubiquitous observation of p-type conductivity of synthetic pyrite FeS[subscript 2] thin films are investigated via first-principles computations of native (vacancies, interstitials, antisites) and extrinsic (O[subscript S], O[subscript i]) point defects. Native defects have high formation energies and are predicted to occur in low concentrations within the Fe- and S-rich limits, showing that pyrite should be intrinsically stoichiometric. Under sufficiently oxidizing conditions, O[subscript S] becomes the most dominant defect type and induces p-type conductivity. At the experimental oxygen impurity concentration, the hole concentration is predicted to be O(10[superscript 19]) cm[superscript −3], in agreement with Hall measurements reported in the literature. Therefore, we attribute the unintentional p-type conductivity of pyrite to oxygen impurities and propose that improvements in device performance may be achieved under more reducing conditions.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.84.035212
