Issue 33, 2019

Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO3

Abstract

Ferroelectric materials such as barium titanate (BaTiO3) have a wide range of applications in nano scale electronic devices due to their outstanding properties. In this study, we developed an easily extendable atomistic ReaxFF reactive force field for BaTiO3 that can capture both its field- and temperature-induced ferroelectric hysteresis and corresponding changes due to surface chemistry and bulk defects. Using our force field, we were able to reproduce and explain a number of experimental observations: (1) the existence of a critical thickness of 4.8 nm below which ferroelectricity vanishes in BaTiO3; (2) migration and clustering of oxygen vacancies (OVs) in BaTiO3 and a reduction in the polarization and the Curie temperature due to the OVs; (3) domain wall interaction with the surface chemistry to influence the ferroelectric switching and polarization magnitude. This new computational tool opens up a wide range of possibilities for making predictions for realistic ferroelectric interfaces in energy-conversion, electronic and neuromorphic systems.

Graphical abstract: Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO3

Supplementary files

Article information

Article type
Paper
Submitted
25 May 2019
Accepted
26 Jul 2019
First published
26 Jul 2019

Phys. Chem. Chem. Phys., 2019,21, 18240-18249

Author version available

Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO3

D. Akbarian, D. E. Yilmaz, Y. Cao, P. Ganesh, I. Dabo, J. Munro, R. Van Ginhoven and A. C. T. van Duin, Phys. Chem. Chem. Phys., 2019, 21, 18240 DOI: 10.1039/C9CP02955A

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