Prediction of two-dimensional ferromagnetic ferroelectric VOF<sub>2</sub> monolayer

You, Haipeng; Ding, Ning; Dong, Shuai

doi:10.1039/d0cp04208k

Cited by 34 publications

(47 citation statements)

References 42 publications

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“…To prevent the interaction between the periodic images in the calculations, a vacuum layer with a thickness of approximately 25 Å is added along the z-direction (perpendicular to the monolayer) in the supercell. Note that previous reports[2628] employed about 15-20 Å vacuum layer, and also considered van der Waals interaction between the layers [26,28]. However, we have not considered van der Waals interaction as we simulate an isolated monolayer.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Alternatively, ferroelectricity in VOI 2 monolayer can also be suppressed by on-site strong Coulomb interaction making it ferromagnetic metal [30]. The coexistence of ferroelectricity and ferromagnetism is predicted in VOF 2 monolayer [28], whereas VOCl 2 and VOBr 2 monolayers have ferroelectric ground state with antiferromagnetic (AFM) spin order [26,27]. Note that VOCl 2 monolayer can be exfoliated experimentally from its bulk layered van der waals structure (space group: Immm) [26].…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Computational Detailsmentioning

confidence: 99%

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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“…Instead, another end member VOF 2 may provide the possibility to obtain ferromagnetic plus ferroelectric properties since its spin-orbit coupling is much weaker. 91 In short, the oxyhalide families provide opportunities for both magnetism and polarity in 2D form. More experiments are encouraged in this direction.…”

Section: Oxyhalides: Rectangular Lattice For Polaritymentioning

confidence: 99%

Ferroic orders in two-dimensional transition/rare-earth metal halides

Dong

2020

APL Materials

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Since the discovery of graphene, two-dimensional materials with atomic level thickness have rapidly grown to be a prosperous field of physical science with interdisciplinary interests, for their fascinating properties and broad applications. Very recently, the experimental observation of ferromagnetism in Cr 2 Ge 2 Te 6 bilayer and CrI 3 monolayer opened a door to pursuit long-absent intrinsic magnetic orders in two-dimensional materials. Meanwhile, the ferroelectricity was also experimentally found in SnTe monolayer and CuInP 2 S 6 few layers. The emergence of these ferroic orders in the two-dimensional limit not only brings new challenges to our physical knowledge, but also provides more functionalities for potential applications. Among various two-dimensional ferroic ordered materials, transition/rare-earth metal halides and their derivants are very common. In this Research Update, based on transition/rare-earth metal halides, the physics of various ferroic orders in two-dimensional will be illustrated. The potential applications based on their magnetic and polar properties will also be discussed.

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“…Adjacent to chromium, vanadium trihalides have received increasing attention. [ 27–31 ] In contrast to the closed Cr 3 + t

_{2 g}^{3}

shell, the V 3 + t

_{2 g}^{2}

, with partially occupied orbital, exhibits extra freedom and accounts for the comparatively high T

_{C}

, that is, 50 K observed in VI 3 bulk. The magnetic behaviors are also distinct, that is, CrI 3 exhibits a layer‐dependent magnetism while FM persists down to a single layer for VI 3 , making it a suitable candidate for engineering 2D spintronic devices.…”

Section: Introductionmentioning

confidence: 99%

Strain‐Induced Magnetism in MSi₂N₄ (M = V, Cr): A First‐Principles Study

Wang

Yang

et al. 2021

Annalen der Physik

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The discovery of ferromagnetic 2D van der Waals (vdW) materials has opened up opportunities for exploring and harnessing magnetism in low‐dimensional limit, and developing innovative paper‐like spintronic devices. Stress engineering demonstrates unique advantages in regulating material properties, especially for 2D materials. With the aid of first‐principles calculations, the effectiveness of strain engineering for modulating the electronic and magnetic properties of MSi2N4 (M = V, Cr) monolayers from a new family of layer‐structured 2D vdW materials is explored. Their magnetic configurations are effectively tuned via the uniaxial and biaxial tensile strain of in‐plane lattice vectors. VSi2N4 exhibits half‐metallic ferromagnetic character, whereas CrSi2N4 is prone to be antiferromagnetic (AFM), which is rationalized from the competition between the direct metal–metal AFM interaction and the 900 ferromagnetic superexchange. More intriguingly, VSi2N4 demonstrates a high magnetic ordering temperature of 285 K, which is close to room temperature. The predicted appealing properties of VSi2N4 under strain await experimental confirmation.

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Prediction of two-dimensional ferromagnetic ferroelectric VOF₂ monolayer

Abstract: Nowadays, designing and searching for materials with multiple functional characteristics are the key to achieving high-performance electronic devices. Among many candidates, two-dimensional multiferroic materials have great potential to be applied...

Cited by 34 publications

References 42 publications

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

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

Ferroic orders in two-dimensional transition/rare-earth metal halides

Strain‐Induced Magnetism in MSi₂N₄ (M = V, Cr): A First‐Principles Study

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Prediction of two-dimensional ferromagnetic ferroelectric VOF2 monolayer

Abstract: Nowadays, designing and searching for materials with multiple functional characteristics are the key to achieving high-performance electronic devices. Among many candidates, two-dimensional multiferroic materials have great potential to be applied...

Cited by 34 publications

References 42 publications

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

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

Ferroic orders in two-dimensional transition/rare-earth metal halides

Strain‐Induced Magnetism in MSi2N4 (M = V, Cr): A First‐Principles Study

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Prediction of two-dimensional ferromagnetic ferroelectric VOF₂ monolayer

Strain‐Induced Magnetism in MSi₂N₄ (M = V, Cr): A First‐Principles Study