Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities

Shojaei, Fazel; Azizi, Maryam; Mahdavifar, Zabiollah; Wang, Busheng; Frapper, Gilles

doi:10.1039/c9ra10380e

Cited by 12 publications

(5 citation statements)

References 58 publications

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“…This is comparable in magnitude to the exfoliation energy of GeP 3 (1.14 J/m 2 ) and InP 3 (1.32 J/m 2 ) . The non-vdW nature of bulk CrTe leads to the larger exfoliation energy of CrTe monolayer compared to other known vdW materials such as graphene (0.32 J/m 2 ), MoS 2 (0.6 J/m 2 ), phosphorene (0.88 J/m 2 ), h-BN (0.44 J/m 2 ), SnP 3 (0.71 J/m 2 ), GdTe 3 (0.47 J/m 2 ), GeS (0.52 J/m 2 ), GeTe (0.63 J/m 2 ), and Cu(Cl, Br)Se 2 (0.23 J/m 2 ) …”

Section: Exfoliation Energy and Structural Stabilitymentioning

confidence: 68%

“…68 The non-vdW nature of bulk CrTe 24 leads to the larger exfoliation energy of CrTe monolayer compared to other known vdW materials such as graphene (0.32 J/m 2 ), 69 MoS 2 (0.6 J/m 2 ), 70 phosphorene (0.88 J/m 2 ), 71 h-BN (0.44 J/m 2 ), 72 SnP 3 (0.71 J/m 2 ), 66 GdTe 3 (0.47 J/m 2 ), 73 GeS (0.52 J/m 2 ), 74 GeTe (0.63 J/m 2 ), 75 and Cu(Cl, Br)Se 2 (0.23 J/m 2 ). 76 To ascertain the dynamical stability of the freestanding monolayer, we check that its phonon dispersion has no imaginary component. For this, we perform the phonon dispersion calculation on a supercell of 3 × 3 × 1 through the linear response method within density functional perturbation theory (DFPT) 57 as implemented in the PHONOPY code.…”

Section: Stabilitymentioning

confidence: 99%

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Room-Temperature Ferroelectricity, Ferromagnetism, and Anomalous Hall Effect in Half-Metallic Monolayer CrTe

Ahamed,

Chakraborty,

Yadav

et al. 2024

ACS Appl. Electron. Mater.

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Two-dimensional materials hosting ferroelectricity and ferromagnetism are crucial for low-power and high-speed information processing technologies. However, intrinsic 2D multiferroics in the monolayer limit are rare. Here, we demonstrate that monolayer CrTe, obtained by cleaving the [002] surface, is dynamically stable and multiferroic at temperatures beyond room temperature. We show that it orders ferromagnetically with significant in-plane magnetocrystalline anisotropy, and it is a half-metal featuring a large half-metal gap. Remarkably, the broken inversion symmetry and buckled geometry of monolayer CrTe make it ferroelectric with a large spontaneous out-of-plane polarization and significant magnetoelectric coupling. In addition, we demonstrate polarization or electric-field-induced tunability of the anomalous Hall effect, accompanied by substantial band structure modulation. Our findings establish the monolayer CrTe as a room-temperature multiferroic with great potential for applications in spintronics and ferroelectric devices.

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Section: Exfoliation Energy and Structural Stabilitymentioning

confidence: 68%

Section: Stabilitymentioning

confidence: 99%

Room-Temperature Ferroelectricity, Ferromagnetism, and Anomalous Hall Effect in Half-Metallic Monolayer CrTe

Ahamed,

Chakraborty,

Yadav

et al. 2024

ACS Appl. Electron. Mater.

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“…This is comparable in magnitude to the exfoli-ation energy of GeP 3 and InP 3 70,71 . However, the exfoliation energy of CrTe monolayer is larger in magnitude than several other known vdW materials such as SnP 3 , GdTe 3 , GeS, GeTe, graphene, MoS 2 , phosphorene and Cu(Cl,Br)Se 2 25,26,[72][73][74][75][76][77] . The non-vdW nature of the bulk CrTe leads to a higher value of exfoliation energy of (002) monolayer 46 .…”

Section: Exfoliation and Dynamical Stability Of Monolayer Crtementioning

confidence: 92%

Monolayer CrTe: a room temperature ferromagnetic half-metal

Ahamed¹,

Chakraborty²,

Dey³

et al. 2023

Preprint

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Triangular lattices are a promising platform for various magnetic phases and potential applications. Here, we predict that monolayer CrTe obtained from cleaving the [002] surface is dynamically stable and a ferromagnet at room temperature. We show that the monolayer exhibits in-plane ferromagnetism and is a half-metal with a large half-metal gap. It has a high magnetic transition temperature (400 K), as indicated by our Monte Carlo simulations. Furthermore, the monolayer displays significant in-plane magnetocrystalline anisotropy energy, making it a viable candidate for spintronics and storage device applications.

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“…have also been theoretically predicted and experimentally synthesized. In addition to 2D carbon allotropes, there are still many other 2D inorganic materials, such as monolayer hexagonal boron nitride (h-BN), [7] phosphorene, [8] borophene, [9,10] BNyne, [11] di-BN, [12,13] and many metal compounds, [14][15][16] which have already been synthesized experimentally or predicted theoretically. Doping is the most common way adopted to manipulate the physical and chemical properties of semiconductors.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on Zigzag Boron Nitride Nanowires

Zhang

et al. 2023

ChemPhysChem

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In this work, two kinds of BN-nanowires (BNnws): a-BNnw and d-BNnw, respectively composed of azo (NÀ N) and diboron (BÀ B) bonds, are proposed with the aid of the first-principles simulations. Their structural stabilities are carefully verified from the energetics, lattice dynamics, and thermodynamic perspectives. Similar to the other common boron nitride polymorph, the a-BNnw and d-BNnw are semiconductors with relatively wide band gaps of 3.256 and 4.631 eV at the HSE06 level, respectively. The corresponding projected DOS patterns point out that their band edges are composed of different atomic species, which can help with the separation of their excitons. The band gaps can be manipulated monotonically by axial strains within the elastic ranges. The major charge carriers are electron holes. Significantly, a-BNnw possesses very high carrier mobilities around 0.44 × 10 4 cm 2 V À 1 s À 1 .

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Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities

Abstract: The physical and bonding properties of a new class of two-dimensional materials – CuXSe2 (X = Cl, Br) – are investigated using first-principles methods. 2D CuXSe2 are indirect band gap and possess extremely anisotropic and very high carrier mobilities.

Cited by 12 publications

References 58 publications

Room-Temperature Ferroelectricity, Ferromagnetism, and Anomalous Hall Effect in Half-Metallic Monolayer CrTe

Room-Temperature Ferroelectricity, Ferromagnetism, and Anomalous Hall Effect in Half-Metallic Monolayer CrTe

Monolayer CrTe: a room temperature ferromagnetic half-metal

Theoretical Study on Zigzag Boron Nitride Nanowires

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