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dc.contributor.authorLi, Ju
dc.date.accessioned2020-03-27T13:51:10Z
dc.date.available2020-03-27T13:51:10Z
dc.date.issued2019-04
dc.date.submitted2019-04
dc.identifier.issn2055-6764
dc.identifier.issn2055-6756
dc.identifier.urihttps://hdl.handle.net/1721.1/124377
dc.description.abstractTwo-dimensional (2D) ferroelectric (FE) materials displaying spontaneous polarizations are promising candidates for miniaturized electronic and memory devices. However, stable FE orderings are only found in a small number of 2D materials by experiment so far. In the current work, based on high-throughput screening of a 2D van der Waals layered materials database and first-principles calculations, we demonstrate niobium oxide dihalides NbOX2 (X = Cl, Br and I), a group of experimentally synthesized yet underexplored van der Waals layered compounds, as a new family of 2D materials that simultaneously exhibit intrinsic in-plane ferroelectricity and antiferroelectricity. Similar to FE perovskite oxides, polar displacement of Nb cations relative to the center of the anion octahedral cage can lead to experimentally measurable FE polarizations up to 27 μC cm-² in layered NbOX2. The presence of low-lying antiferroelectric (AFE) phases can effectively reduce the energy barrier associated with polarization switching, suggesting switchable ferroelectricity is experimentally achievable. In addition, the mechanism driving FE phase transitions in NbOX2 monolayers around Curie temperature TC is clearly revealed by our finite-temperature simulations. NbOCl2 monolayer is predicted to be a stable ferroelectric with T [subscript]C above room temperature. Moreover, application of NbOBr2 and NbOI2 monolayers as 2D dielectric capacitors is further developed, where electrostatic energy storage of nearly 100% efficiency can be achieved in the 2D single-layer regime. ©2019en_US
dc.language.isoen
dc.publisherRoyal Society of Chemistry (RSC)en_US
dc.relation.isversionof10.1039/C9NH00208Aen_US
dc.rightsCreative Commons Attribution 3.0 unported licenseen_US
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/en_US
dc.sourceRoyal Society of Chemistry (RSC)en_US
dc.titleNiobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricityen_US
dc.typeArticleen_US
dc.identifier.citationJia, Yinglu, et al., "Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity." Nanoscale horizons 5 (2019): p. 1113-23 doi: 10.1039/c9nh00208a ©2019 Author(s)en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.relation.journalNanoscale horizonsen_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2020-02-27T17:40:14Z
dspace.orderedauthorsYinglu Jia; Min Zhao; Gaoyang Gou; Xiao Cheng Zeng; Ju Lien_US
dspace.date.submission2020-02-27T17:40:16Z
mit.journal.volume5en_US
mit.licensePUBLISHER_CC
mit.metadata.statusComplete


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