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WIREs Comput Mol Sci
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Progress and prospects in low‐dimensional multiferroic materials

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Functional materials with ferroelectricity or multiferroicity based on two‐dimensional (2D) materials have been a fast developing field which attracts intensive investigations due to their potential applications and underlying new science. In this study, we review recent progress in theoretical simulation and experimental observation of low‐dimensional multiferroic materials, including exploring 2D van der Waals ferroelectrics, designing ferroelectrics or multiferroics by various manipulations such as chemical functionalization or external strain. The reported new physical mechanisms are also provided to explain the low‐dimensional multiferroics. We also discuss several exciting possibilities for design of devices based on these materials in novel applications. This article is categorized under: Structure and Mechanism > Computational Materials Science
Discovery of ferroelectricity in two‐dimensional van der Waals materials. (a) The broken inversion symmetry in the charge density difference confirms ferroelectricity in the cell‐tripled 1T‐MoS2. (Reprinted with permission from Reference . Copyright 2014 American Physical Society) (b) Structure of monolayer Group IV monochalcogenides (MX) and their ferroelastic and ferroelectric orders. (Reprinted with permission from Reference . Copyright 2017 IOP Publishing Ltd) (c) Top view of Group V elemental monolayer and side views of the two energy‐degenerate distorted noncentrosymmetric structures (Phases A and A’) and undistorted centrosymmetric structure (Phase B, corresponding to the phosphorene structure). (Reprinted with permission from Reference . Copyright 2018 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim) (d) Schematic side views of the two distorted ferroelectric phases with different polarization directions (upper and lower images) and the high symmetry paraelectric phase (center image) of monolayer AgBiP2Se6. (Reprinted with permission from Reference . Copyright 2017 The Royal Society of Chemistry)
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Schematic diagram of 120° Y‐type spin‐order induced ferroelectricity. (Reprinted with permission from Reference . Copyright 2018 American Chemical Society)
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The asymmetric Jahn–Teller distortion of octahedral CrBr6 units induces in‐plane ferroelectricity coexisting with ferromagnetism in CrBr30.5−. (Reprinted with permission from Reference . Copyright 2018 American Physical Society)
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Low‐dimensional multiferroics induced by chemical functionalization. (a) Design of high‐density two‐dimensional multiferroic tunnel junction array and field‐effect transistor based on halogen‐decorated phosphorene bilayer with vertical polarization and “mobile” magnetism. (Reprinted with permission from Reference . Copyright 2017 American Chemical Society) (b) Side and top views of the structural model for multiferroic CH2OCH3‐functionalized germanene layer. (Reprinted with permission from Reference . Copyright 2018 American Physical Society) (c) Crystal structures of quasi‐1D transition‐metal‐molecular‐sandwich nanowires partially decorated by halogen. (Reprinted with permission from Reference . Copyright 2012 American Chemical Society) (d) Multiferroic C6N8H organic network with switchable polarization through proton transfer. (Reprinted with permission from Reference . Copyright 2017 American Chemical Society)
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Two unusual ferroelectric states in two‐dimensional perovskite oxide thin films in which the ferroelectricity becomes stronger along with decreasing the thin film thickness. (Reprinted with permission from Reference . Copyright 2018 American Chemical Society)
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In‐plane polarization induced by vertical electric field in phosphorene nanoribbon. (Reprinted with permission from Reference . Copyright 2016 American Chemical Society)
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Side and top views of (a) methyl‐terminated germanene/stanene and (b) Sn(P, As, Sb)CH2OCH3, where the blue arrow denotes that the polarization is switchable. Side and top views of (c) germanene/stanene functionalized by CH2F, CHO, and COOH, respectively. Side view of MoS2 monolayer functionalized by (d) COOH and (e) CONH2, respectively. (Reprinted with permission from Reference . Copyright 2016 American Chemical Society)
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