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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.National Science Foundation (U.S.) (Grant No. TG-DMR970008S

physical review b

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Intrinsic stoichiometry and oxygen-inducedp-type conductivity of pyrite FeS2