Ferroelectricity in 2D metal phosphorus trichalcogenides and van der Waals heterostructures for photocatalytic water splitting

Huang, Sheng; Shuai, Zhigang; Wang, Dong

doi:10.1039/d0ta09618k

Cited by 30 publications

(34 citation statements)

References 50 publications

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“…In the presence of a substrate, the degeneracy is expected to be lifted. The trend of our results is in good agreement with previous studies 22, [24][25][26][27][28][29] .…”

Section: A General Conceptsupporting

confidence: 93%

“…However, like the conventional perovskite FEs, ferroelectricity in these materials is vanishing as the materials approaching the monolayer limit. Instead, the antiferroelectric (AFE) phase has a lower energy than that of the FE phase as revealed by density-functional theory (DFT) calculations 22,[24][25][26][27][28][29] . Moreover, experiment finds coexistence of FE and AFE states in CuInP 2 Se 6 30 .…”

Section: Introductionmentioning

confidence: 99%

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Interface engineering of ferroelectricity in thin films of thiophosphate ABP 2 X 6 (A = Cu, Ag; B = In, Bi, Cr, V; and X = S, Se)

Yu,

Pan,

Chen

2021

Preprint

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Two-dimensional ferroelectrics (FEs) are promising in the miniaturization of memory devices with ultra-high-density data storage and low power consumption. However, many thiophosphate monolayers, i.e., analogs of CuInP2S6 and referred to as ABP2X6, lose ferroelectricity and instead exhibit an antiferroelectric (AFE) or paraelectric ordering. We propose to tune the AFE ABP2X6 monolayers into the FE ordering through interface engineering. The mechanism is that there are couplings between the charge polarizations of the ABP2X6 monolayers and the local dipoles as well as the induced electronic polarizations in the substrate which have a tendency to stabilize the FE ordering. We further perform first-principles calculations for CuInP2Se6 and CuCrP2S6 monolayers and their van der Waals heterostructures. We find that an AFE CuInP2Se6 monolayer becomes FE as interfaced with graphene, MoS2, and h-BN monolayers. In contrast, the CuCrP2S6 monolayer remains AFE since there is a large energy difference between the AFE and FE phases. Interfacing it with a MoTe2 monolayer induces a metal-insulator transition for the heterostructure, whereas interfacing with a polar surface MgO(111) can drive it into FE. The interfacing effect can also be used to manipulate the FE properties of ABP2X6 multilayers. We further find that the AFE-to-FE transition is electrically switchable in these systems. In particular, it is accompanied by an indirectdirect band-gap transition for the CuInP2Se6 monolayer. Our study offers an effective approach to tune the FE and electronic properties of ABP2X6 thin films for applications in electronics and optoelectronics.

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“…In the presence of a substrate, the degeneracy is expected to be lifted. The trend of our results is in good agreement with previous studies 22, [24][25][26][27][28][29] .…”

Section: A General Conceptsupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Interface engineering of ferroelectricity in thin films of thiophosphate ABP 2 X 6 (A = Cu, Ag; B = In, Bi, Cr, V; and X = S, Se)

Yu,

Pan,

Chen

2021

Preprint

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“…The polarization in ferroelectric monolayers can persist in van der Waals heterostructures, and the band alignment of heterostructures can facilitate fast charge separation. [36] In order to obtain more easily regulated ferroelectrics and anisotropic structures, 1D nanostructures, such as nanowires, nanorods, nanotubes, nanobelts, and nanofibers, have been studied. Relative with 2D ferroelectrics, 1D nanostructures possess larger specific surface areas, more exposed surface atoms and easily tuned polar nature.…”

Section: Ferroelectric 1d Nanostructurementioning

confidence: 99%

Ferroelectrics in Photocatalysis

Liu

Huang

2022

Chemistry A European J

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The rapid development of industrialization and population has brought water, air-pollution and energy crises. Solar-driven catalysis is expected to relieve these issues. However, limited by poor light harvesting, serious charge recombination of semiconductors, and high surface reaction barriers, the low efficiency of solar conversion is far from satisfactory for industrial needs. Ferroelectrics are considered to be promising photocatalysts to overcome these shortcomings. Herein, perovskite ferroelectrics such as BaTiO 3 , PbTiO 3 , BiFeO 3 and LiNbO 3 , layered bismuth-based ferroelectrics like Bi 2 WO 6 and Bi 2 MoO 6 , and other ferroelectrics are introduced, and their crystal structure, polarity source and synthetic method are highlighted. Subsequently, research progress in ferroelectrics for photocatalysis is summarized, including pollution degradation, water splitting and CO 2 reduction. Finally, the current challenges and future prospects of ferroelectric photocatalysts are provided. The purpose of this review is not only to provide a timely summary for the application of ferroelectrics in photocatalysis, but also to present deep insight and a guideline for future research work into ferroelectrics.

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“…[ 8,13 ] MPX 3 are semiconductors with a bandgap ranging from 1.3 up to 3.5 eV, direct or indirect, [ 8,13 ] suitable for optoelectrical devices [ 14,15 ] and photoelectrocatalysis. [ 15–21 ] The most intensively recently studied MPX 3 have been Mn, Fe, Co, and Ni based due to their magnetic properties and promising performance in water‐splitting reactions. [ 10,22–24 ]…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Magnesium Phosphorous Trichalcogenides and Applications in Photoelectrochemical Water Splitting

Paštika

Oliveira

Mazánek

et al. 2022

Small

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Promising applications of metal phosphorous trichalcogenides (M2P2X6 or MPX3) have been predicted in optoelectronics, photoelectrocatalysis, and water‐splitting reactions, mainly due to its wide bandgap. Transition metals are widely used in the synthesis of MPX3, however, divalent cations of alkaline earth metals can also be constituents in MPX3 2D layered structures. Herein, MgPX3 (X = S, Se) are synthesized and their photoelectrochemical (PEC) activity is tested in the hydrogen evolution and oxygen evolution reaction (OER) regions under a wide range of wavelengths. MgPSe3 photoelectrode shows the best PEC performance with a response of 1.6 ± 0.1 mA cm−2 under 420 nm. In the light‐assisted OER, a 200 mV improvement is obtained in the overpotential at 10 mA cm−2 for MgPSe3. The better performance of MgPSe3 is consistent with its lower optical bandgap (Eg = 3.15 eV), as a result of the variation of electronegativity between selenide and sulfide.

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Ferroelectricity in 2D metal phosphorus trichalcogenides and van der Waals heterostructures for photocatalytic water splitting

Abstract: Ferroelectricity in 2D metal phosphorus trichalcogenide heterostructures promotes charge separation and photocatalytic water splitting.

Cited by 30 publications

References 50 publications

Interface engineering of ferroelectricity in thin films of thiophosphate ABP 2 X 6 (A = Cu, Ag; B = In, Bi, Cr, V; and X = S, Se)

Interface engineering of ferroelectricity in thin films of thiophosphate ABP 2 X 6 (A = Cu, Ag; B = In, Bi, Cr, V; and X = S, Se)

Ferroelectrics in Photocatalysis

Synthesis of Magnesium Phosphorous Trichalcogenides and Applications in Photoelectrochemical Water Splitting

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