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Nearly Barrierless Polarization Switching Mechanisms in ZrO2 Having Perpendicular In-Plane Domain Walls.

Manifa Noor1, Matthew Bergschneider1, Jongchan Kim1

  • 1Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, Texas 75080-3021, United States.

ACS Applied Materials & Interfaces
|October 30, 2024
PubMed
Summary

Ferroelectric zirconium dioxide (ZrO2) polarization switching occurs via domain walls. This study reveals a nearly barrierless mechanism driven by a nonpolar phase, with defects hindering the process.

Keywords:
Density functional theoryDomain wallEnergy barrierFerroelectricHafnium oxidePolarization switchingSi dopingVacancy

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Computational Materials Science

Background:

  • Ferroelectric polarization switching in ZrO2 is crucial for memory devices.
  • The underlying mechanism of domain wall motion is not fully understood.
  • Understanding domain wall dynamics is key to optimizing ferroelectric performance.

Purpose of the Study:

  • To elucidate the mechanism of polarization switching in ferroelectric ZrO2.
  • To investigate the role of nonpolar phases in domain wall migration.
  • To quantify the energy barriers associated with domain wall movement.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Two types of 180° domain walls (head-to-head and tail-to-tail) were analyzed.
  • The impact of oxygen vacancies and Si doping on domain wall motion was simulated.

Main Results:

  • A nearly barrierless polarization switching mechanism was identified, facilitated by a half-unit-cell nonpolar phase.
  • Exceptionally low energy barriers (17.5 and 10.1 meV) were calculated for domain wall migration.
  • Oxygen vacancies and Si doping significantly increased the activation energy for domain wall motion.

Conclusions:

  • The study reveals a novel, low-energy pathway for polarization switching in ZrO2.
  • Nonpolar phases play a critical role in enabling rapid domain wall movement.
  • Defects act as significant pinning sites, impeding polarization switching and highlighting the importance of material purity.