Polarizing-Depolarizing fields competition on PbTiO$_3$ nanocapacitors

ORAL

Abstract

We analyzed the stability of various interfacial atomic arrangements in PbTiO$_3$ (PTO) based nanocapacitors, using density functional theory (DFT). We observed that particular constructions induce a large polarization enhancement via a net field depolarizing-to-polarizing swap within the PTO layers, as revealed by analysis of electrostatic potential profiles. In contrast to those with a dominant depolarizing field, possessing a polarization below that of the bulk, the polar structures are stable in the thin-film regime. Interface atomic relaxation is also observed to be a key factor in determining the overall stability of the different capacitor configurations. This boosted charge screening capacity along with appropriate engineering of the interface chemistry, are potential how-to pointers to alleviate the critical thickness in ferroelectric-based nanocapacitors.

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Authors

  • Miguel Angel Mendez Polanco

    University of Pennsylvania, Department of Chemistry

  • Ilya Grinberg

    University of Pennsylvania, The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA, University of Pennsylvania, Department of Chemistry

  • Andrew Rappe

    University of Pennsylvania, The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA, Department of Chemistry, University of Pennsylvania, Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, University of Pennsylvania, Department of Chemistry