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

Dooman Akbarian; Dundar E. Yilmaz; Ye Cao; P. Ganesh; Ismaila Dabo; Jason Munro; Renee Van Ginhoven; Adri C.T. Van Duin

doi:10.1039/c9cp02955a

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

Dooman Akbarian, Dundar E. Yilmaz, Ye Cao, P. Ganesh, Ismaila Dabo, Jason Munro, Renee Van Ginhoven, Adri C.T. Van Duin

Nanomaterials Theory Institute

Research output: Contribution to journal › Article › peer-review

52 Scopus citations

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.

Original language	English
Pages (from-to)	18240-18249
Number of pages	10
Journal	Physical Chemistry Chemical Physics
Volume	21
Issue number	33
DOIs	https://doi.org/10.1039/c9cp02955a
State	Published - 2019

Funding

We acknowledge funding from AFRL grant FA9451-16-1-0041. PG was supported by the Center for Nanophase Materials Sciences (CNMS), which is a US DOE Office of Science User Facility, located at Oak Ridge National Laboratory. J. M. M. and I. D. acknowledge support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and the National Science Foundation under Grant No. 1807768, respectively. Part of this research (by P. G.) used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.

Funders	Funder number
Center for Nanophase Materials Sciences
DOE Office of Science
U.S. Department of Energy Office of Science	DE-AC02-05CH11231
National Science Foundation	1807768
Oak Ridge National Laboratory
Air Force Research Laboratory	FA9451-16-1-0041
Natural Sciences and Engineering Research Council of Canada

Access to Document

10.1039/c9cp02955a

Cite this

@article{8e41ae9aaa9942d6aebf6e19c5b4ecb0,

title = "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.",

author = "Dooman Akbarian and Yilmaz, {Dundar E.} and Ye Cao and P. Ganesh and Ismaila Dabo and Jason Munro and {Van Ginhoven}, Renee and {Van Duin}, {Adri C.T.}",

note = "Publisher Copyright: {\textcopyright} 2019 the Owner Societies.",

year = "2019",

doi = "10.1039/c9cp02955a",

language = "English",

volume = "21",

pages = "18240--18249",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "33",

}

TY - JOUR

T1 - Understanding the influence of defects and surface chemistry on ferroelectric switching

T2 - A ReaxFF investigation of BaTiO3

AU - Akbarian, Dooman

AU - Yilmaz, Dundar E.

AU - Cao, Ye

AU - Ganesh, P.

AU - Dabo, Ismaila

AU - Munro, Jason

AU - Van Ginhoven, Renee

AU - Van Duin, Adri C.T.

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85071425897&partnerID=8YFLogxK

U2 - 10.1039/c9cp02955a

DO - 10.1039/c9cp02955a

M3 - Article

C2 - 31393478

AN - SCOPUS:85071425897

SN - 1463-9076

VL - 21

SP - 18240

EP - 18249

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 33

ER -

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

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Cite this