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Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS2

Author(s)
Sun, Ruoshi; Chan, Maria K.; Kang, ShinYoung; Ceder, Gerbrand
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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.
Date issued
2011-07
URI
http://hdl.handle.net/1721.1/67315
Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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
ISSN
1098-0121
1550-235X

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