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

Ruoshi Sun*, M. K.Y. Chan, Shinyoung Kang, G. Ceder

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

68 Scopus citations


The stoichiometry and ubiquitous observation of p-type conductivity of synthetic pyrite FeS2 thin films are investigated via first-principles computations of native (vacancies, interstitials, antisites) and extrinsic (OS, Oi) 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, OS 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(1019) cm-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.

Original languageEnglish (US)
Article number035212
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number3
StatePublished - Jul 11 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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