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WIREs Comput Mol Sci
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Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications

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Abstract The recent emerged two‐dimensional (2D) ferroelectrics have attracted tremendous research interests due to their promising application in nonvolatile electronics devices. The reversible electric polarization of ferroelectrics from the off‐centered positive and negative surfaces can effectively lift the band states near Fermi level and modulate the charge distribution, which therefore play important roles for the controllable electronic/magnetic properties and chemical reactions. Here, based on the latest revealed 2D ferroelectrics, we reviewed the research progress of ferroelectric controlled physical properties and chemical reactions, including the effects of reversible polarization on magnetic and electronic behaviors, polarization dependent photocatalytic water splitting and gas adsorptions. The associated applications in electronics, sensors and energy conversion are also discussed. At last, the possible research directions of 2D ferroelectrics have also been proposed. The review is expected to inspire the research interests of 2D ferroelectrics in the practical applications. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory
(a) 2D ferroelectrics and its applications in physics and chemical reaction. Four research perspectives are presented while the reversible polarization is shown in the middle. (b) Schematic diagram of mechanism for controlled physics and chemical reaction by ferroelectricity. Upper panel indicates the polarization induced spin band shifts near the Fermi level. The below panel represents the polarization mediated electron transfer between gas molecules and ferroelectric substrate
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(a) The adsorption energies of NH3, NO and NO2 on FE surfaces of In2Se3, indicating the potential adsorption/release induced by the FE polarization in In2Se3; (b) band alignments between the frontier molecular orbitals of gases and band edge states of In2Se3 with different polarization direction, all the energy levels are shifted relative to the vacuum level. ((a,b) Reprinted with permission from Ref. [102]. Copyright 2020 The Royal Society of Chemistry)
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The applications of 2D ferroelectric In2Se3 and AgBiP2Se6 monolayers in photocatalytic water‐splitting. (a) Imagery parts (ε2) of dielectric functions and optical absorption (α) of In2X3 monolayers based on G0W0‐BSE level. The white dashed vertical lines represent the optical absorption peaks of In2X3 monolayers. (b) Band alignments and partial charge density of VBM and CBM for In2S3, In2Se3, and In2Te3 monoalyers, respectively. (c) Band‐edge positions with respect to water redox potential for paraelectric (upper panel) and ferroelectric (lower panel) AgBiP2Se6 monolayers based on the HSE06 functional. The blue and red lines represent the thermodynamic oxidation potential (ϕox) and reduction potential (ϕre), respectively. Blue and purplish‐red bars represent the positions of the CBM (blue) and VBM (red), respectively. The value of the isosurface is set as 0.006 e/Å3. ((a,b) Reprinted with permission from Ref. [94]. Copyright 2018 Elsevier; (c) Ref. [95]. Copyright 2019 American Chemical Society)
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The effect of FE polarization in 2D ferroelectrics on the bandstructures of nonpolar 2D materials. (a) The graphene/In2Se3 heterostructures with polarization up (P↑) and down (P↓); the bands derived from the In2Se3 layer and the graphene layer are highlighted in red and yellow, respectively. The green circles indicate the Dirac points of the graphene layer; (b) charge density difference; charge accumulation and depletion indicated by yellow and cyan with isosurfaces value 0.00015e/A3 of sandwiched In2Se3‐graphene‐In2Se3. (c) Band alignments of monolayer InTe, monolayer In2Se3 and InTe/In2Se3 heterostructures. The horizontal dark dashed lines are the Fermi level. The vacuum level is taken as reference. The insets are side view of the InTe/In2Se3 heterostructures with the direction of ferroelectric up and down. (d) Schematic diagram of the proposed p‐n junction based on graphene/In2S3/graphene. The Electronic band structures of MnCl3/P↑‐CuInP2S6 (e) and MnCl3/P↓‐CuInP2S6 (f) heterostructures with respect to Fermi level. Red and green lines represent the contributions from spin‐up (S↑) and spin‐down (S↓) channels of MnCl3, while blue lines denote the contributions from CuInP2S6. The insets are MnCl3/P‐CuInP2S6 heterostructures with FE polarization up and down in CuInP2S6. ((a) Reprinted with permission from Ref. [36]. Copyright 2017 Nature Publishing Group; (b) Ref. [78]. Copyright 2020 Elsevier; (c) Ref. [79]. Copyright 2019 IOP Publishing Ltd.; (d) Ref. [80]. Copyright 2020 The Royal Society of Chemistry; (e,f) Ref. [74]. Copyright 2020 The Royal Society of Chemistry)
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The magnetism controlled or tuned by 2D ferroelectrics. (a) The directions of spin texture are reserved by the FE polarization in GeTe layer. (b) The magnetic ground states of FeI2 monolayer are switched by FE In2Se3 from FM to AFM. (c) The magnetic ground states of CrI3 undergo a transition from AFM to FM when the FE polarization is changed from downwards to upwards. (d) Sketch of atom‐thick multiferroic memory whose data writing and reading are dependent on the FE polar origination of CuInP2S6 induced by magnetoelectrical coupling between MnCl3 and CuInP2S6. ((a) Reprinted with permission from Ref. [71] Copyright 2018 American Chemical Society; (b) Ref. [72]. Copyright 2019 The Royal Society of Chemistry; (c) Ref. [73]. Copyright 2020 American Chemical Society; (d,e) Ref. [74]. Copyright 2020 The Royal Society of Chemistry)
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The structures of 2D intrinsic in‐plane (a–c) and out‐of‐plane (d–f) ferroelectrics. (a) Group IV monochalcogenides MX (M = Ge, Sn; X = S, Se) monolayers; (b) single layer γ‐SbX (X = P, As) with the black (red) balls representing the Sb (X) atoms. (c) GeS monolayers with two distorted degenerate FE states (phases B and B*) and an undistorted nonpolar structure (phase A). (d) Two distorted FE phases of AgBiP2Se6 monolayers and the high symmetry paraelectric phase (center image). (e): TMPCs‐CuMP2X6 (M = Cr, V; X = S, Se) monolayers. (f) In2Se3 monolayers with FE and symmetric structure (center image). ((a) Reprinted with permission from Ref. [22] Copyright 2016 American Physical Society; (b) Ref. [48] Copyright 2019 The Royal Society of Chemistry; (c) Ref. [49] Copyright 2019 American Institute of Physics; (d) Ref. [38]. Copyright 2017 The Royal Society of Chemistry; (e) Ref. [41]. Copyright 2018 American Institute of Physics; (f) Ding et al. Ref. [36]. Copyright 2017 Nature Publishing Group)
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Electronic Structure Theory > Density Functional Theory
Structure and Mechanism > Computational Materials Science

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