Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity
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c9nh00208a.pdf
Description
Published version
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3.35 MB
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Adobe PDF
Checksum (MD5)
f592015a77085d88ef41ac6b4e2d1382
Author(s)
Li, Ju
Date Issued
April 2019
Journal
Nanoscale horizons
Publisher
Royal Society of Chemistry (RSC)
Citation
Jia, 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)
Version
Final published version
Abstract
Two-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. ©2019
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1039/C9NH00208A
