Electronic conductivity of two-dimensional VS2 monolayers: A first principles study

Cui, Yuanyuan; Fan, Wei; Liu, Xiao; Ren, Junsong; Gao, Yanfeng

doi:10.1016/j.commatsci.2021.110767

Cited by 17 publications

(5 citation statements)

References 34 publications

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“…After geometric optimization, the spacing between V and V atoms is 3.19 Å and the angle between V–S–V bonds is 84.74°. Due to the lack of relevant experimental data, we here make a comparison with the available other theoretical data of spacing 3.17 Å (obtained from GGA+ U 29,40 and HSE06 42 ) and 3.19 Å (obtained from G 0 W 0 43 ), which are in good agreement with our result.…”

Section: Resultssupporting

confidence: 85%

See 1 more Smart Citation

Ferromagnetic vanadium disulfide VS₂monolayers with high Curie temperature and high spin polarization

Wan

Zeng

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 85%

“…It is shown that the 2H phase has lower energy than the 1T phase, indicating that it is more stable at room temperature. 40,41 Thus, the follow-up research is carried out around the 2H phase VS 2 monolayer. Fig.…”

Section: Structural Properties and Stabilitymentioning

confidence: 99%

Ferromagnetic vanadium disulfide VS₂monolayers with high Curie temperature and high spin polarization

Wan

Zeng

et al. 2023

Phys. Chem. Chem. Phys.

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“…30 The spin− orbital coupling (SOC) is taken into account; the vacuum space in the z-direction is set at 40 Å to avoid the artificial interaction between the periodic images, and the kinetic energy cutoff for the plane waves is set at 500 eV. As for the localized d orbitals, the GGA+U effective approach was used with U effective values of 3.0 and 1.0 eV, respectively, for the V atom 3d orbital of the VS 2 and VSe 2 bilayer, which concur with those of the previously theoretical study, 31 and the results are in accord with the HSE06 calculation 32 and experiment. 33 Brillouin zone integration is performed using 7 × 7 × 1 Monkhorst−Pack kgrids 34 for the structure optimization and energy calculation.…”

Section: ■ Methodsmentioning

confidence: 87%

Two-Dimensional Ultrahigh Unconventional Piezoelectricity Driven by Charge Screening

Sheng

Liu

2023

J. Phys. Chem. Lett.

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In the past decade, piezoelectricity has been explored in a series of two-dimensional (2D) materials for nanoelectromechanical applications, while their piezoelectric coefficients are mostly much lower than those of prevalent piezoceramics. In this paper, we propose an unconventional approach of inducing 2D ultrahigh piezoelectricity dominated by charge screening instead of lattice distortion and show the first-principles evidence of such piezoelectricity in a series of 2D van der Waals bilayers, where the bandgap can be remarkably tuned via applying a moderate vertical pressure. Their polarizations can switch between the screened and unscreened state by a pressure-driven metal–insulator transition, which can be realized via tuning interlayer hybridization or inhomogeneous electrostatic potential by substrate layer to change the band splitting or tuning the relative energy shift between bands utilizing the vertical polarization of the substrate layer. Such 2D piezoelectric coefficients can be unprecedented and orders of magnitude higher than those of previously studied monolayer piezoelectrics, and their high efficiency of energy harvesting in nanogenerators can be expected.

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“…In addition, chalcogen atom can be replaced by halogens and/or transition metal by rare earth atoms in these 2D structures, producing various interesting 2D materials such as LaBr2, RuBr 2 , OsBr 2 , NiI 2 , and GdCl 2 [11][12][13][14][15][16][17][18][19]. Furthermore, 2D VX 2 (X = S, Se, Te) become very attractive, because 2D VS 2 [20][21][22], 2D VSe 2 [23][24][25][26][27], and VTe 2 [28][29][30][31] are widely studied to seek ideal material platforms for the materials of electrodes, possible room-temperature 2D ferromagnetism, etc. It is shown that a structural phase transition of multilayer VSe2 from 1T metallic phase to 2H semiconductive phase can be accomplished through annealing at 650 K and the 2H-phase is more thermodynamically favorable than the 1T-phase at the 2D limit [32].…”

Section: Introductionmentioning

confidence: 99%

Stress-driven structural and bond reconstruction in 2D ferromagnetic semiconductor VSe₂

Yu¹,

Liu²

2022

Nanotechnology

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Two-dimensional (2D) semiconducting transition metal dichalcogenides can be used to make highperformance electronic, spintronic, and optoelectronic devices. Recently, room-temperature ferromagnetism and semiconduction in 2D VSe2 nanoflakes were attributed to the stable 2H-phase of VSe2 in the 2D limit. Here, our first-principles investigation shows that a metastable semiconducting H’ phase can be formed from the H VSe2 monolayer through uniaxial stress or uniaxial strain. The calculated phonon spectra indicate the dynamical stability of the metastable H’ VSe2 and the path of phase switching between the H and H’ VSe2 phases is calculated. For the uniaxial stress (or strain) scheme, the H’ phase can become lower in total energy than the H phase at a transition point. The H’ phase has stronger ferromagnetism and its Currier temperature can be enhanced by applying uniaxial stress or strain. Applying uniaxial stress or strain can substantially change spin-resolved electronic structures, energy band edges, and effective carrier masses for both of the H and H’ phases, and can cause some flat bands near the band edges in the strained H’ phase. Further analysis indicates that one of the Se-Se bonds in the H’ phase can be shortened by 19% and the related Se-V-Se bond angles are reduced by 23% with respect to those of the H phase, which is believed to increase the Se-Se covalence feature and reduce the valence of the nearby V atoms. Therefore, structural and bond reconstruction can be realized by applying uniaxial stress in such 2D ferromagnetic semiconductors for potential spintronic and optoelectronic applications.

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Electronic conductivity of two-dimensional VS2 monolayers: A first principles study

Cited by 17 publications

References 34 publications

Ferromagnetic vanadium disulfide VS₂monolayers with high Curie temperature and high spin polarization

Ferromagnetic vanadium disulfide VS₂monolayers with high Curie temperature and high spin polarization

Two-Dimensional Ultrahigh Unconventional Piezoelectricity Driven by Charge Screening

Stress-driven structural and bond reconstruction in 2D ferromagnetic semiconductor VSe₂

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Electronic conductivity of two-dimensional VS2 monolayers: A first principles study

Cited by 17 publications

References 34 publications

Ferromagnetic vanadium disulfide VS2monolayers with high Curie temperature and high spin polarization

Ferromagnetic vanadium disulfide VS2monolayers with high Curie temperature and high spin polarization

Two-Dimensional Ultrahigh Unconventional Piezoelectricity Driven by Charge Screening

Stress-driven structural and bond reconstruction in 2D ferromagnetic semiconductor VSe2

Contact Info

Product

Resources

About

Ferromagnetic vanadium disulfide VS₂monolayers with high Curie temperature and high spin polarization

Ferromagnetic vanadium disulfide VS₂monolayers with high Curie temperature and high spin polarization

Stress-driven structural and bond reconstruction in 2D ferromagnetic semiconductor VSe₂