Diffusion Monte Carlo study of defects in Hafnia

ORAL

Abstract

Recent years have seen an increased interest in understanding the electronic properties of Hafnia (HfO2) for its industrial applications in optical coating, high-k dielectrics, as well as potential applications in resistive random access memories (RRAMs). A fundamental problem affecting HfO2 transistors performance is the leakage current near the gate dielectric. This is understood to be related to defects, such as oxygen vacancies, in hafnia. Oxygen vacancies are also understood to profoundly affect resistive switching characteristics of hafnia. In order to elucidate the role of defects, we used Density Functional Theory (DFT) and Diffusion Monte Carlo (DMC) to study the energetics of vacancy/defect creation in cubic hafnia and their effect on the band structure gap of the material.

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Presenters

  • Raghuveer Chimata

    • Leadership Computing Facility, argonne national laboratory

Authors

  • Raghuveer Chimata

    • Leadership Computing Facility, argonne national laboratory

  • Hyeondeok Shin

    • Leadership Computing Facility, argonne national laboratory
    • Argonne National Laboratory
    • Leadership Computing Facility, Argonne National Laboratory

  • Anouar Benali

    • Argonne Natl Lab
    • Leadership Computing Facility, argonne national laboratory
    • Argonne National Laboratory
    • Leadership Computing Facility, Argonne National Laboratory

  • Olle Heinonen

    • Argonne National Lab.
    • Materials Science Division, Argonne Nat'l Lab; Northwestern-Argonne Institute of Science and Technology
    • Argonne National Lab
    • Argonne Natl Lab
    • Materials Science Division, argonne national laboratory
    • Materials Science Division, Argonne National Laboratory
    • Argonne National Laboratory