Abstract
The stoichiometry and ubiquitous observation of $p$-type conductivity of synthetic pyrite FeS${}_{2}$ thin films are investigated via first-principles computations of native (vacancies, interstitials, antisites) and extrinsic (O${}_{\mathrm{S}}$, O${}_{i}$) 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${}_{\mathrm{S}}$ becomes the most dominant defect type and induces $p$-type conductivity. At the experimental oxygen impurity concentration, the hole concentration is predicted to be $O({10}^{19})$ cm${}^{\ensuremath{-}3}$, 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.
Published Version (
Free)
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
