Ferroelectricity and multiferroicity in two-dimensional Sc2P2Se6 and ScCrP2Se6 monolayers

Feng, Xukun; Liu, Jian; Ma, Xikui; Zhao, Mingwen

doi:10.1039/c9cp06966f

Cited by 24 publications

(11 citation statements)

References 58 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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“…Based on rst-principles calculations, several approaches such as defect engineering [18], doping/charging [19], and chemical functionalization [20,21] have been proposed for combining ferroelectricity and magnetism in 2D materials. There are also a limited number of intrinsically multiferroelectric 2D materials discovered recently including the metal phosphorus chalcogenides family [22,23], buckled CrN and CrB 2 monolayers [24], and MXene Hf 2 VC 2 F 2 monolayer [25]. Multiferroelectricity in monolayers of metal oxyhalides VOX 2 family[2630] has been predicted with interesting violation of the d 0 rule [31].…”

Section: Introductionmentioning

confidence: 99%

Large Piezoelectric Response in Ferroelectric/Multiferroelectric Metal Oxyhalides MOX2 (M = Ti, V and X = F, Cl and Br) Monolayers

Noor‐A‐Alam

Nolan

2022

Preprint

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Flexible two-dimensional (2D) piezoelectric materials are promising for applications in wearable electromechanical nano-devices such as sensors, energy harvesters, and actuators. A large piezoresponse is required for any practical applications. Based on first-principles calculations, we report that ferroelectric TiOX2 as well as multiferroelectric VOX2 (X = F, Cl, Br) monolayers exhibit significantly large in-plane stress (e11) and strain (d11) piezoelectric coefficients. For example, in-plane piezo-response of TiOBr2 (both e11 and d11) is about an order of magnitude larger than that of widely studied 1H-MoS2 monolayer, and also quite comparable to giant piezoelectricity of group-IV monochalcogenide monolayers e.g., SnS. Moreover, d11 of MOX2 monolayers - ranging from 29.028 pm/V to 37.758 pm/V - are significantly higher than the d11 or d33 of commonly used 3D piezoelectrics such as w-AlN (d33 = 5.6 pm/V) and α-quartz (d11 = 2.27 pm/V). Such large d11 of MOX2 monolayers originates from low in-plane elastic constants with large e11due to large Born effective charges (Zij ) and atomic sensitivity ( du/dη ) to an applied strain. We also show the possibility of opening a new way of controlling piezoelectricity by magnetic field.

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“…Magnetism in two dimension (2D) has long been at the heart of numerous theoretical, experimental and technological advances as this research area has been proven to be a fertile ground for emergent magnetic phenomena, such as the study of topology [1][2][3], multiferroicity [4][5][6][7], proximity effects in heterostructures [8] et al Theoretically, long-range magnetic order is prohibited in the 2D isotropic-Heisenberg model at a finite temperature by the Mermin-Wagner theorem. However, symmetry breaking, such as the occurrence of magnetic anisotropy, removes this restriction.…”

Section: Introductionmentioning

confidence: 99%

Unraveling complex magnetism in two-dimensional FeS$_2$

Wang,

Chen,

Sanyal

2021

Preprint

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Atomically thin two dimensional magnets have given rise to emergent phenomena due to magnetic exchange and spin-orbit coupling showing a great promise for realizing ultrathin device structures. In this paper, we critically examine the magnetic properties of 2D FeS2, which has been recently claimed to exhibit room temperature ferromagnetism in the (111) orientation. Our ab initio study based on collinear density functional theory has revealed the ground state as an antiferromagnetic one with an ordering temperature of around 100K along with a signature of spin-phonon coupling, which may trigger a ferromagnetic coupling via strain. Moreover, our calculations based on spinspirals indicate the possibility of non-collinear magnetic structures, which is also supported by Monte Carlo simulations based on ab initio magnetic exchange parameters. This opens up an excellent possibility to manipulate magnetic structures by the application of directional strain.

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Ferroelectricity and multiferroicity in two-dimensional Sc₂P₂Se₆ and ScCrP₂Se₆ monolayers

Abstract: From first-principles calculations, a ferroelectric material Sc2P2Se6 monolayer and a multiferroic material ScCrP2Se6 monolayer with tunable ferroelectricity and magnetism are predicted.

Cited by 24 publications

References 58 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)

Large Piezoelectric Response in Ferroelectric/Multiferroelectric Metal Oxyhalides MOX2 (M = Ti, V and X = F, Cl and Br) Monolayers

Unraveling complex magnetism in two-dimensional FeS$_2$

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