Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity
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-throu...
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| Format: | Article |
| Language: | English |
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Royal Society of Chemistry (RSC)
2020
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| Online Access: | https://hdl.handle.net/1721.1/124377 |
| _version_ | 1826207561898000384 |
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| author | Li, Ju |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Li, Ju |
| author_sort | Li, Ju |
| collection | MIT |
| description | 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 |
| first_indexed | 2024-09-23T13:51:48Z |
| format | Article |
| id | mit-1721.1/124377 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T13:51:48Z |
| publishDate | 2020 |
| publisher | Royal Society of Chemistry (RSC) |
| record_format | dspace |
| spelling | mit-1721.1/1243772022-09-28T16:42:03Z Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity Li, Ju Massachusetts Institute of Technology. Department of Materials Science and Engineering 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 2020-03-27T13:51:10Z 2020-03-27T13:51:10Z 2019-04 2019-04 2020-02-27T17:40:14Z Article http://purl.org/eprint/type/JournalArticle 2055-6764 2055-6756 https://hdl.handle.net/1721.1/124377 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) en 10.1039/C9NH00208A Nanoscale horizons Creative Commons Attribution 3.0 unported license https://creativecommons.org/licenses/by/3.0/ application/pdf Royal Society of Chemistry (RSC) Royal Society of Chemistry (RSC) |
| spellingShingle | Li, Ju Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity |
| title | Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity |
| title_full | Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity |
| title_fullStr | Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity |
| title_full_unstemmed | Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity |
| title_short | Niobium oxide dihalides NbOX 2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity |
| title_sort | niobium oxide dihalides nbox 2 a new family of two dimensional van der waals layered materials with intrinsic ferroelectricity and antiferroelectricity |
| url | https://hdl.handle.net/1721.1/124377 |
| work_keys_str_mv | AT liju niobiumoxidedihalidesnbox2anewfamilyoftwodimensionalvanderwaalslayeredmaterialswithintrinsicferroelectricityandantiferroelectricity |