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

Physical Chemistry Chemical Physics : PCCP
Dooman AkbarianAdri C T van Duin

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.

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Citations

Sep 5, 2020·Journal of Molecular Modeling·He HuangHongyu Zhang
Nov 27, 2019·Journal of Molecular Modeling·Kunnan Qu, Cong Feng
Aug 20, 2020·Journal of Molecular Modeling·S Hashemzadeh Rizi, A Lohrasebi
Oct 6, 2020·Physical Review Letters·Xiaoqin KeYunzhi Wang
Dec 28, 2019·Biomedical Engineering Online·Cheng Zhou, Kefu Liu
Apr 15, 2021·Nano Letters·Arnaud NdayishimiyeClive A Randall
May 11, 2021·Journal of Chemical Theory and Computation·Itai LevenTeresa Head-Gordon
May 27, 2020·The Journal of Physical Chemistry Letters·Frédéric A PerrasMarek Pruski
Oct 14, 2021·Journal of Chemical Theory and Computation·Dundar E YilmazAdri C T van Duin
Nov 5, 2021·Physical Chemistry Chemical Physics : PCCP·Dooman AkbarianAdri C T van Duin
Nov 4, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Anna GrünebohmVladimir V Shvartsman

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Software Mentioned

Vienna Ab initio Simulation Package ( VASP )
ReaxFF
SEQQUEST
DFT
VASP

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