Local Strain and Polarization Mapping in Ferrielectric Materials
Abstract
CuInP2S6 (CIPS) is a van der Waals material that has attracted attention because of its unusual properties. Recently, a combination of density functional theory (DFT) calculations and piezoresponse force microscopy (PFM) showed that CIPS is a uniaxial quadruple-well ferrielectric featuring two polar phases and a total of four polarization states that can be controlled by external strain. In this study, we combine DFT and PFM to investigate the stress-dependent piezoelectric properties of CIPS, which have so far remained unexplored. The two different polarization phases are predicted to differ in their mechanical properties and the stress sensitivity of their piezoelectric constants. This knowledge is applied to the interpretation of ferroelectric domain images, which enables investigation of local strain and stress distributions. The interplay of theory and experiment produces polarization maps and layer spacings which we compare to macroscopic X-ray measurements. We found that the sample contains only the low-polarization phase and that domains of one polarization orientation are strained, whereas domains of the opposite polarization direction are fully relaxed. The described nanoscale imaging methodology is applicable to any material for which the relationship between electromechanical and mechanical characteristics is known, providing insight on structural, mechanical, and electromechanical properties down to ~10more »
- Authors:
-
[1];
[2];
[2];
[1];
[1];
[3];
[4];
[2];
[1];
[1]
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
- Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy and Dept. of Electrical Engineering and Computer Science
- Air Force Research Lab. (AFRL), Wright-Patterson AFB, OH (United States). Materials and Manufacturing Directorate
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; US Air Force Office of Scientific Research (AFOSR)
- OSTI Identifier:
- 1659627
- Grant/Contract Number:
- AC05-00OR22725; FG02-09ER46554; 19RXCOR052
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Applied Materials and Interfaces
- Additional Journal Information:
- Journal Volume: 12; Journal Issue: 34; Journal ID: ISSN 1944-8244
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; copper indium thiophosphate; layers; piezoelectric constant; piezoelectrics; piezoresponse force microscopy; polarization; stress; stress mapping; van der Waals materials; x-rays
Citation Formats
Neumayer, Sabine M., Brehm, John A., Tao, Lei, O’Hara, Andrew, Ganesh, Panchapakesan, Jesse, Stephen, Susner, Michael A., McGuire, Michael A., Pantelides, Sokrates T., Maksymovych, Petro, and Balke, Nina. Local Strain and Polarization Mapping in Ferrielectric Materials. United States: N. p., 2020.
Web. doi:10.1021/acsami.0c09246.
Neumayer, Sabine M., Brehm, John A., Tao, Lei, O’Hara, Andrew, Ganesh, Panchapakesan, Jesse, Stephen, Susner, Michael A., McGuire, Michael A., Pantelides, Sokrates T., Maksymovych, Petro, & Balke, Nina. Local Strain and Polarization Mapping in Ferrielectric Materials. United States. https://doi.org/10.1021/acsami.0c09246
Neumayer, Sabine M., Brehm, John A., Tao, Lei, O’Hara, Andrew, Ganesh, Panchapakesan, Jesse, Stephen, Susner, Michael A., McGuire, Michael A., Pantelides, Sokrates T., Maksymovych, Petro, and Balke, Nina. Wed .
"Local Strain and Polarization Mapping in Ferrielectric Materials". United States. https://doi.org/10.1021/acsami.0c09246. https://www.osti.gov/servlets/purl/1659627.
@article{osti_1659627,
title = {Local Strain and Polarization Mapping in Ferrielectric Materials},
author = {Neumayer, Sabine M. and Brehm, John A. and Tao, Lei and O’Hara, Andrew and Ganesh, Panchapakesan and Jesse, Stephen and Susner, Michael A. and McGuire, Michael A. and Pantelides, Sokrates T. and Maksymovych, Petro and Balke, Nina},
abstractNote = {CuInP2S6 (CIPS) is a van der Waals material that has attracted attention because of its unusual properties. Recently, a combination of density functional theory (DFT) calculations and piezoresponse force microscopy (PFM) showed that CIPS is a uniaxial quadruple-well ferrielectric featuring two polar phases and a total of four polarization states that can be controlled by external strain. In this study, we combine DFT and PFM to investigate the stress-dependent piezoelectric properties of CIPS, which have so far remained unexplored. The two different polarization phases are predicted to differ in their mechanical properties and the stress sensitivity of their piezoelectric constants. This knowledge is applied to the interpretation of ferroelectric domain images, which enables investigation of local strain and stress distributions. The interplay of theory and experiment produces polarization maps and layer spacings which we compare to macroscopic X-ray measurements. We found that the sample contains only the low-polarization phase and that domains of one polarization orientation are strained, whereas domains of the opposite polarization direction are fully relaxed. The described nanoscale imaging methodology is applicable to any material for which the relationship between electromechanical and mechanical characteristics is known, providing insight on structural, mechanical, and electromechanical properties down to ~10 nm length scales.},
doi = {10.1021/acsami.0c09246},
journal = {ACS Applied Materials and Interfaces},
number = 34,
volume = 12,
place = {United States},
year = {Wed Jul 29 00:00:00 EDT 2020},
month = {Wed Jul 29 00:00:00 EDT 2020}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Metal Thio- and Selenophosphates as Multifunctional van der Waals Layered Materials
journal, August 2017
- Susner, Michael A.; Chyasnavichyus, Marius; McGuire, Michael A.
- Advanced Materials, Vol. 29, Issue 38
Ferroelectric Field-Effect Transistors Based on MoS 2 and CuInP 2 S 6 Two-Dimensional van der Waals Heterostructure
journal, June 2018
- Si, Mengwei; Liao, Pai-Ying; Qiu, Gang
- ACS Nano, Vol. 12, Issue 7
Giant negative electrostriction and dielectric tunability in a van der Waals layered ferroelectric
journal, February 2019
- Neumayer, Sabine M.; Eliseev, Eugene A.; Susner, Michael A.
- Physical Review Materials, Vol. 3, Issue 2
Size-effect in layered ferrielectric CuInP2S6
journal, October 2016
- Chyasnavichyus, Marius; Susner, Michael A.; Ievlev, Anton V.
- Applied Physics Letters, Vol. 109, Issue 17
Room-temperature ferroelectricity in CuInP2S6 ultrathin flakes
journal, August 2016
- Liu, Fucai; You, Lu; Seyler, Kyle L.
- Nature Communications, Vol. 7, Issue 1
Room-Temperature Electrocaloric Effect in Layered Ferroelectric CuInP 2 S 6 for Solid-State Refrigeration
journal, July 2019
- Si, Mengwei; Saha, Atanu K.; Liao, Pai-Ying
- ACS Nano, Vol. 13, Issue 8
Locally Controlled Cu-Ion Transport in Layered Ferroelectric CuInP 2 S 6
journal, July 2018
- Balke, Nina; Neumayer, Sabine M.; Brehm, John A.
- ACS Applied Materials & Interfaces, Vol. 10, Issue 32
Tunable quadruple-well ferroelectric van der Waals crystals
journal, November 2019
- Brehm, John A.; Neumayer, Sabine M.; Tao, Lei
- Nature Materials, Vol. 19, Issue 1
Cross-Correlation between Strain, Ferroelectricity, and Ferromagnetism in Epitaxial Multiferroic CoFe 2 O 4 /BaTiO 3 Heterostructures
journal, July 2018
- Jedrecy, Nathalie; Aghavnian, Thomas; Moussy, Jean-Baptiste
- ACS Applied Materials & Interfaces, Vol. 10, Issue 33
Simultaneous resonant x-ray diffraction measurement of polarization inversion and lattice strain in polycrystalline ferroelectrics
journal, February 2016
- Gorfman, S.; Simons, H.; Iamsasri, T.
- Scientific Reports, Vol. 6, Issue 1
Strain Engineering of Ferroelectric Domains in KxNa1−xNbO3 Epitaxial Layers
journal, August 2017
- Schwarzkopf, Jutta; Braun, Dorothee; Hanke, Michael
- Frontiers in Materials, Vol. 4
X-RAY DIFFRACTION OF FERROELECTRIC NANODOMAINS IN PBTIO 3 THIN FILMS
journal, December 2007
- Catalan, G.; Vlooswijk, A. H. G.; Janssens, A.
- Integrated Ferroelectrics, Vol. 92, Issue 1
Domain wall motion and its contribution to the dielectric and piezoelectric properties of lead zirconate titanate films
journal, January 2001
- Xu, F.; Trolier-McKinstry, S.; Ren, W.
- Journal of Applied Physics, Vol. 89, Issue 2
Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals
journal, August 1997
- Park, Seung-Eek; Shrout, Thomas R.
- Journal of Applied Physics, Vol. 82, Issue 4
Large Electric Field-Induced Strain and Antiferroelectric Behavior in (1- x )(Na 0.5 Bi 0.5 )TiO 3 - x BaTiO 3 Ceramics
journal, January 2011
- Guo, Yiping; Liu, Yun; Withers, Ray L.
- Chemistry of Materials, Vol. 23, Issue 2
Flexoelectric rotation of polarization in ferroelectric thin films
journal, October 2011
- Catalan, G.; Lubk, A.; Vlooswijk, A. H. G.
- Nature Materials, Vol. 10, Issue 12
On the benefit of aberration-corrected HAADF-STEM for strain determination and its application to tailoring ferroelectric domain patterns
journal, January 2016
- Tang, Y. L.; Zhu, Y. L.; Ma, X. L.
- Ultramicroscopy, Vol. 160
Observation of a periodic array of flux-closure quadrants in strained ferroelectric PbTiO3 films
journal, April 2015
- Tang, Y. L.; Zhu, Y. L.; Ma, X. L.
- Science, Vol. 348, Issue 6234
Spontaneous Vortex Nanodomain Arrays at Ferroelectric Heterointerfaces
journal, February 2011
- Nelson, Christopher T.; Winchester, Benjamin; Zhang, Yi
- Nano Letters, Vol. 11, Issue 2
Unit-cell scale mapping of ferroelectricity and tetragonality in epitaxial ultrathin ferroelectric films
journal, December 2006
- Jia, Chun-Lin; Nagarajan, Valanoor; He, Jia-Qing
- Nature Materials, Vol. 6, Issue 1
Imaging of out-of-plane interfacial strain in epitaxial PbTiO3∕SrTiO3 thin films
journal, February 2005
- van Helvoort, A. T. J.; Dahl, Ø.; Soleim, B. G.
- Applied Physics Letters, Vol. 86, Issue 9
Electromechanical Imaging and Spectroscopy of Ferroelectric and Piezoelectric Materials: State of the Art and Prospects for the Future
journal, August 2009
- Balke, Nina; Bdikin, Igor; Kalinin, Sergei V.
- Journal of the American Ceramic Society, Vol. 92, Issue 8
Switching spectroscopy piezoresponse force microscopy of ferroelectric materials
journal, February 2006
- Jesse, Stephen; Baddorf, Arthur P.; Kalinin, Sergei V.
- Applied Physics Letters, Vol. 88, Issue 6
Dynamic behaviour in piezoresponse force microscopy
journal, February 2006
- Jesse, Stephen; Baddorf, Arthur P.; Kalinin, Sergei V.
- Nanotechnology, Vol. 17, Issue 6
Band Excitation in Scanning Probe Microscopy: Recognition and Functional Imaging
journal, April 2014
- Jesse, S.; Vasudevan, R. K.; Collins, L.
- Annual Review of Physical Chemistry, Vol. 65, Issue 1
Origin of giant negative piezoelectricity in a layered van der Waals ferroelectric
journal, April 2019
- You, Lu; Zhang, Yang; Zhou, Shuang
- Science Advances, Vol. 5, Issue 4
Contact resonance atomic force microscopy imaging in air and water using photothermal excitation
journal, August 2015
- Kocun, Marta; Labuda, Aleksander; Gannepalli, Anil
- Review of Scientific Instruments, Vol. 86, Issue 8
Nanomechanical surface characterization by atomic force acoustic microscopy
journal, July 1997
- Rabe, U.
- Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 15, Issue 4
Imaging and measurement of local mechanical material properties by atomic force acoustic microscopy: Mechanical materials properties by AFAM
journal, February 2002
- Rabe, U.; Amelio, S.; Kopycinska, M.
- Surface and Interface Analysis, Vol. 33, Issue 2
Elastic modulus of low- k dielectric thin films measured by load-dependent contact-resonance atomic force microscopy
journal, September 2009
- Stan, Gheorghe; King, Sean W.; Cook, Robert F.
- Journal of Materials Research, Vol. 24, Issue 9
Background-free piezoresponse force microscopy for quantitative measurements
journal, February 2014
- Wang, Wenbo; Geng, Yanan; Wu, Weida
- Applied Physics Letters, Vol. 104, Issue 7
Quantitative lateral and vertical piezoresponse force microscopy on a PbTiO 3 single crystal
journal, September 2016
- Lei, Shiming; Koo, Tae-Yeong; Cao, Wenwu
- Journal of Applied Physics, Vol. 120, Issue 12
Piezoresponse force microscopy (PFM)
journal, November 2011
- Soergel, Elisabeth
- Journal of Physics D: Applied Physics, Vol. 44, Issue 46, Article No. 464003
Double-tip piezoresponse force microscopy for quantitative measurement of the piezoelectric coefficient at the nanoscale
journal, December 2013
- Pan, K.; Liu, Y. M.; Peng, J. L.
- EPL (Europhysics Letters), Vol. 104, Issue 6
Ultimate Decoupling between Surface Topography and Material Functionality in Atomic Force Microscopy Using an Inner-Paddled Cantilever
journal, May 2018
- Dharmasena, Sajith M.; Yang, Zining; Kim, Seok
- ACS Nano, Vol. 12, Issue 6
Quantification of electromechanical coupling measured with piezoresponse force microscopy
journal, August 2014
- Lepadatu, Serban; Stewart, Mark; Cain, Markys G.
- Journal of Applied Physics, Vol. 116, Issue 6
Quantitative and high spatial resolution d 33 measurement of piezoelectric bulk and thin films
journal, November 2015
- Shetty, Smitha; Yang, Jung In; Stitt, Joe
- Journal of Applied Physics, Vol. 118, Issue 17
Quantitative measurements of electromechanical response with a combined optical beam and interferometric atomic force microscope
journal, June 2015
- Labuda, Aleksander; Proksch, Roger
- Applied Physics Letters, Vol. 106, Issue 25
Quantification of surface displacements and electromechanical phenomena via dynamic atomic force microscopy
journal, September 2016
- Balke, Nina; Jesse, Stephen; Yu, Pu
- Nanotechnology, Vol. 27, Issue 42
Amplitude quantification in contact-resonance-based voltage-modulated force spectroscopy
journal, August 2017
- Bradler, Stephan; Schirmeisen, André; Roling, Bernhard
- Journal of Applied Physics, Vol. 122, Issue 6
Buckling Effect Induced Abnormal Out of Plane Domain Stripe in BiFeO 3 Single-Crystalline Thin Film Investigated by Piezoresponse Force Microscopy
journal, February 2016
- He, Long; Meng, Jianwei; Zhao, Boyuan
- Ferroelectrics, Vol. 492, Issue 1
Resolution theory, and static and frequency-dependent cross-talk in piezoresponse force microscopy
journal, September 2010
- Jesse, S.; Guo, S.; Kumar, A.
- Nanotechnology, Vol. 21, Issue 40
Quantification of in-contact probe-sample electrostatic forces with dynamic atomic force microscopy
journal, January 2017
- Balke, Nina; Jesse, Stephen; Carmichael, Ben
- Nanotechnology, Vol. 28, Issue 6
Nonlinear Phenomena in Multiferroic Nanocapacitors: Joule Heating and Electromechanical Effects
journal, October 2011
- Kim, Yunseok; Kumar, Amit; Tselev, Alexander
- ACS Nano, Vol. 5, Issue 11
Current and surface charge modified hysteresis loops in ferroelectric thin films
journal, August 2015
- Balke, Nina; Jesse, Stephen; Li, Qian
- Journal of Applied Physics, Vol. 118, Issue 7
Exploring Local Electrostatic Effects with Scanning Probe Microscopy: Implications for Piezoresponse Force Microscopy and Triboelectricity
journal, October 2014
- Balke, Nina; Maksymovych, Petro; Jesse, Stephen
- ACS Nano, Vol. 8, Issue 10
Local Detection of Activation Energy for Ionic Transport in Lithium Cobalt Oxide
journal, June 2012
- Balke, Nina; Kalnaus, Sergiy; Dudney, Nancy J.
- Nano Letters, Vol. 12, Issue 7
High- T c Layered Ferrielectric Crystals by Coherent Spinodal Decomposition
journal, October 2015
- Susner, Michael A.; Belianinov, Alex; Borisevich, Albina
- ACS Nano, Vol. 9, Issue 12
Room-temperature crystal structure of the layered phase CuIInIIIP2S6
journal, March 1995
- Maisonneuve, V.; Evain, M.; Payen, C.
- Journal of Alloys and Compounds, Vol. 218, Issue 2
Ferroelectric or non-ferroelectric: Why so many materials exhibit “ferroelectricity” on the nanoscale
journal, June 2017
- Vasudevan, Rama K.; Balke, Nina; Maksymovych, Peter
- Applied Physics Reviews, Vol. 4, Issue 2
A database to enable discovery and design of piezoelectric materials
journal, September 2015
- de Jong, Maarten; Chen, Wei; Geerlings, Henry
- Scientific Data, Vol. 2, Issue 1
Studying the Polarization Switching in Polycrystalline BiFeO3 Films by 2D Piezoresponse Force Microscopy
journal, July 2015
- Jin, Yaming; Lu, Xiaomei; Zhang, Junting
- Scientific Reports, Vol. 5, Issue 1
Nanoscale Electromechanics of Ferroelectric and Biological Systems: A New Dimension in Scanning Probe Microscopy
journal, August 2007
- Kalinin, Sergei V.; Rodriguez, Brian J.; Jesse, Stephen
- Annual Review of Materials Research, Vol. 37, Issue 1
Electromechanical detection in scanning probe microscopy: Tip models and materials contrast
journal, July 2007
- Eliseev, Eugene A.; Kalinin, Sergei V.; Jesse, Stephen
- Journal of Applied Physics, Vol. 102, Issue 1
First-principles computation of material properties: the ABINIT software project
journal, November 2002
- Gonze, X.; Beuken, J. -M.; Caracas, R.
- Computational Materials Science, Vol. 25, Issue 3
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
Optimized pseudopotentials
journal, January 1990
- Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
- Physical Review B, Vol. 41, Issue 2
Designed nonlocal pseudopotentials for enhanced transferability
journal, May 1999
- Ramer, Nicholas J.; Rappe, Andrew M.
- Physical Review B, Vol. 59, Issue 19
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
The band excitation method in scanning probe microscopy for rapid mapping of energy dissipation on the nanoscale
journal, September 2007
- Jesse, Stephen; Kalinin, Sergei V.; Proksch, Roger
- Nanotechnology, Vol. 18, Issue 43