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WIREs Comput Mol Sci
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The rise of two‐dimensional van der Waals ferroelectrics

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Recent research on ferroelectrics based on two‐dimensional (2D) materials may lead to a technological revolution, offering much higher density for integration as well as a better combination of semiconductor properties and non‐volatile memories at the nanoscale compared with traditional ferroelectrics. In addition, ferroelectricity can be much more robust than ferromagnetism in 2D. In this study, we review the studies on 2D ferroelectricity starting from 2013, which are mainly first‐principles predictions, including functionalization‐induced 2D ferroelectricity in prevalent non‐polar 2D materials as well as 2D intrinsic ferroelectricity, which are either in‐plane or vertical. Although the number of reports on 2D ferroelectricity is still small compared to the large amount of research on 2D ferromagnetism, the potential of these materials to unravel new science and technology has stimulated considerable interest in 2D ferroelectricity, making it a fast developing field. It is interesting to note that 2D ferroelectricity was experimentally realized a year before 2D ferromagnetism, and the large difference in the Curie temperatures of these materials has further demonstrated that 2D ferroelectricity could be much more robust than 2D ferromagnetism. This article is categorized under: Structure and Mechanism > Computational Materials Science
(a) Functionalized ferroelectric (FE) regions integrated in a two‐dimensional (2D) wafer‐like n/p channels. (b) FE induced by partial functionalizations of ligand‐like halogen on quasi‐1D transition‐metal‐molecular‐sandwich nanowires. (Reprinted with permission from Wu, Burton, Tsymbal, Zeng, and Jena (). Copyright 2012 American Chemical Society) (c) 2D and 1D FE induced by in‐plane proton‐transfer in hydroxylized graphene and graphene nanoribbons. (Reprinted with permission from Wu, Burton, Tsymbal, Zeng, and Jena (). Copyright 2013 American Physical Society) Gray, white, purple, blue, red spheres denote C, H, V, F, O atoms, respectively
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Experimental realization of two‐dimensional (2D) ferroelectric (FE) in CuInP2S6 thin‐film (top panel, Reprinted with permission from Liu et al. (). Copyright 2016 nature publishing group) and multilayer In2Se3 (bottom panel, Reprinted with permission from Chang et al. (). Copyright 2017 American Chemical Society)
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2D vertical ferroelectric (FE) in (a) In2Se3 (Reprinted with permission from Ding et al. (). Copyright 2017 Nature Publishing Group); (b) Sc2CO2 (Reprinted with permission from Chandrasekaran, Mishra, and Singh (). Copyright 2017 American Chemical Society); (c)BN bilayer and wurtzite ZnO monolayer (Reprinted with permission from Li and Wu (). Copyright 2017 American Chemical Society) and (d) in‐plane polarization induced by vertical electric field in phosphorene (Reprinted with permission from Hu, Wu, Zeng, Deng, and Kan (). Copyright 2016 American Chemical Society)
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Vertical ferroelectric (FE) in 1T monolayer of MoS2 (upper left panel, Reprinted with permission from Shirodkar and Waghmare (). Copyright 2014 American Physical Society), AB binary monolayers (upper right panel, Reprinted with permission from Sante, Stroppa, Barone, Whangbo, and Picozzi (). Copyright 2013 American Physical Society), and CrN monolayer (lower panel, Reprinted with permission from Luo, Xu, and Xiang (). Copyright 2013 American Physical Society), where dipoles are induced by the buckled structures
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The coupling of ferroelectric (FE) and ferroelasticity in group IV monochalcogenide monolayers which renders efficient data reading due to the anisotropy (left, Reprinted with permission from Wu and Zeng (). Copyright 2016 American Chemical Society) and related phenomena like photostriction and optical second harmonic generation (right, Reprinted with permission from Haleoot et al. () and Wang and Qian (). Copyright 2017 American Physical Society and American Chemical Society). Ferroelasticity, piezoelectricity and ferroelectricity in Bi2O2S, Bi2O2Se and Bi2O2Te (bottom, Reprinted with permission from Wu and Zeng (). Copyright 2017 American Chemical Society)
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(a) Multiferroic C6N8H organic network with in‐plane polarization, where spin distribution will change upon in‐plane ferroelectric (FE) switching. (Reprinted with permission from Tu et al. (). Copyright 2017 American Chemical Society) (b) Coupling of vertical FE and ferromagnetic (FM) in 2D van der Waals bilayer for high density data storage, exhibiting two distinct states as the intercalated adatoms are bonded to either the upper layer or the lower layer. (Reprinted with permission from Yang, Xiong, Zhu, Gao, and Wu (). Copyright 2017 American Chemical Society)
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Two‐dimensional (2D) in‐plane ferroelectric (FE) in stanene, silicon, III–V compound, silica with surface functionalized by various polar ligands (left) and related designs of 2D FE tunneling junction, FE topological transistor and FE PN junction (right). (Reprinted with permission from Wu et al. (). Copyright 2016 American Chemical Society)
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