Structural stability of single-layer PdSe<sub>2</sub> with pentagonal puckered morphology and its nanotubes

Kuklin, Artem V.; Ågren, Hans; Аврамов, Павел В.

doi:10.1039/d0cp00979b

Cited by 30 publications

(20 citation statements)

References 52 publications

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“…[9][10][11][12] However, some theoretical proposals have been shown to be structurally unstable, especially those with dominant p-orbital bonds. 13,14 Notwithstanding, there are several instances of experimentally found 2D pentamaterials, such as PdSe 2 , PdS 2 and NiN 2 . [15][16][17] Among these, the recently synthesized PdSe 2 has been the subject of intensive experimental and theoretical research.…”

Section: Introductionmentioning

confidence: 99%

Topological bands in the PdSe₂ pentagonal monolayer

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Pacheco

Correa

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Topological bands in the PdSe₂ pentagonal monolayer

Bravo

Pacheco

Correa

et al. 2022

Phys. Chem. Chem. Phys.

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“…Moreover, our studied Fe 2 H and Fe 2 H 3 monolayers also meet the topological stability (Figure S19). , …”

Section: Resultsmentioning

confidence: 99%

Intrinsic Ferromagnetism in 2D Fe₂H with a High Curie Temperature

Ding

Yan

Bergara

et al. 2022

ACS Appl. Mater. Interfaces

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The rational design of ferromagnetic materials is crucial for the development of spintronic devices. Using first-principles structural search calculations, we have identified 73 two-dimensional transition metal hydrides. Some of them show interesting magnetic properties, even when combined with the characteristics of the electrides. In particular, the P3̅m1 Fe2H monolayer is stabilized in a 1T-MoS2-type structure with a local magnetic moment of 3 μB per Fe atom, whose robust ferromagnetism is attributed to the exchange interaction between neighboring Fe atoms within and between sublayers, leading to a remarkably high Curie temperature of 340 K. On the other hand, it has a large magnetic anisotropic energy and spin-polarization ratio. Interestingly, the above room-temperature ferromagnetism of the Fe2H monolayer is well preserved within a biaxial strain of 5%. The structure and electron property of surface-functionalized Fe2H are also explored. All of these interesting properties make the Fe2H monolayer an attractive candidate for spintronic nanodevices.

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“…Considering that the Poisson's ratios of the PC 6 , AsC 6 and SbC 6 are greater than 0.5, it may indicate the mechanical instability of them. As noted, we further checked the structural stability of XC 6 monolayer by preparing a relaxation of finite cluster, [16c,d] and the results are listed in Figure S5. The fact that the relaxed finite clusters completely preserve XC 6 structural features exhibits their high structural stability.…”

Section: Resultsmentioning

confidence: 99%

Structural, Electronic, and Optical Properties of Hexagonal XC₆ (X=N, P, As, and Sb) Monolayers

et al. 2021

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Based on first‐principles calculations, a novel family of two‐dimensional (2D) IV–V compounds, XC6 (X=N, P, As and Sb), is proposed. These compounds exhibit excellent stability, as determined from the cohesive energies, phonon dispersion analysis, ab initio molecular dynamics (AIMD) simulations, and mechanical properties. In this type of structure, the carbon atom is sp2 hybridized, whereas the X (N, P, As and Sb) atom is nonplanar sp3 hybridized with one 2pz orbital filled with lone pair electrons. NC6, PC6, AsC6 and SbC6 monolayers are intrinsic indirect semiconductors with wide bandgaps of 2.02, 2.36, 2.77, and 2.85 eV (based on HSE06 calculations), respectively. After applying mechanical strain, PC6, AsC6 and SbC6 monolayers can be transformed from indirect to direct semiconductors. The appropriate bandgaps and well‐located band edge positions make XC6 monolayers potential materials for photocatalytic water splitting. XC6 family members also have high absorption coefficients (∼105 cm−1) in the ultraviolet region and higher electron mobilities (∼103 cm2 V−1 s−1) than many known 2D semiconductors.

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Structural stability of single-layer PdSe₂ with pentagonal puckered morphology and its nanotubes

Abstract: Based on first-principle calculations, we demonstrate structural stability and instability of several recently proposed 2D materials with pentagonal morphology including the experimentally exfoliated single-layer PdSe2.

Cited by 30 publications

References 52 publications

Topological bands in the PdSe₂ pentagonal monolayer

Topological bands in the PdSe₂ pentagonal monolayer

Intrinsic Ferromagnetism in 2D Fe₂H with a High Curie Temperature

Structural, Electronic, and Optical Properties of Hexagonal XC₆ (X=N, P, As, and Sb) Monolayers

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Structural stability of single-layer PdSe2 with pentagonal puckered morphology and its nanotubes

Abstract: Based on first-principle calculations, we demonstrate structural stability and instability of several recently proposed 2D materials with pentagonal morphology including the experimentally exfoliated single-layer PdSe2.

Cited by 30 publications

References 52 publications

Topological bands in the PdSe2 pentagonal monolayer

Topological bands in the PdSe2 pentagonal monolayer

Intrinsic Ferromagnetism in 2D Fe2H with a High Curie Temperature

Structural, Electronic, and Optical Properties of Hexagonal XC6 (X=N, P, As, and Sb) Monolayers

Contact Info

Product

Resources

About

Structural stability of single-layer PdSe₂ with pentagonal puckered morphology and its nanotubes

Topological bands in the PdSe₂ pentagonal monolayer

Topological bands in the PdSe₂ pentagonal monolayer

Intrinsic Ferromagnetism in 2D Fe₂H with a High Curie Temperature

Structural, Electronic, and Optical Properties of Hexagonal XC₆ (X=N, P, As, and Sb) Monolayers