Computational prediction and characterization of two-dimensional pentagonal arsenopyrite FeAsS

Liu, Lei

doi:10.1016/j.commatsci.2019.04.040

Cited by 10 publications

(3 citation statements)

References 29 publications

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“…For comparison, the phonon band structure obtained using HiPhive 50 is also plotted using the greenish scatter points, which coincides well with the result from Phonopy, adding to the credibility of IFCs from the fitting process. It is interesting to note that the monoclinic symmetry of penta-OsP 2 is for the first time found in a binary pentagon-based sheet, although it has been found in penta-silicene 54 and some ternary pentagon-based sheets, for example, penta-FeAsS, 55 penta-BCN, 15 and penta-CNP. 17…”

Section: Resultsmentioning

confidence: 99%

Penta-OsP₂ and penta-Rhs₂ sheets derived from marcasite and pyrite with low lattice thermal conductivity

et al. 2022

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Section: Resultsmentioning

confidence: 99%

Penta-OsP₂ and penta-Rhs₂ sheets derived from marcasite and pyrite with low lattice thermal conductivity

et al. 2022

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“…First, we search for ternary materials with noncentrosymmetric SG (Table II). This is the case of SG #4; a list of ternary materials has already been presented in [47]. We take an alternative route for SG #4 and start with highly stable SG #14 materials [8] to derive new ternary materials via atomic substitution, following the information of Table II.…”

Section: Resultsmentioning

confidence: 99%

Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Bravo¹,

Pacheco²,

Nunez³

et al. 2020

Preprint

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Two-dimensional pentagonal structures based on the Cairo tiling are the basis of a family of layered materials with appealing physical properties. In this work we present a theoretical study of the symmetry-based electronic and optical properties of these pentagonal materials. We provide a complete classification of the space groups that support pentagonal structures for binary and ternary systems. By means of first-principles calculations, their electronic band structures and the local spin textures in momentum space are analyzed. Our results show that pentagonal structures can be realized in chiral and achiral lattices with Weyl nodes pinned at high-symmetry points and nodal lines along the Brillouin zone boundary; these degeneracies are protected by the combined action of crystalline and time-reversal symmetries. Additionally, we discuss the linear and nonlinear optical features of some penta-materials, such as the shift current, which shows an enhancement due to the presence of nodal lines and points, and their possible applications.I.

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“…For example, penta-CN 2 exhibits intriguing double-degeneracy electronic band states protected by its special (screw axes C 2 x̂ and C 2 ŷ ) symmetry, penta-ZnO 2 exhibits a substantial negative Poisson’s ratio (NPR), demonstrating significant expansion in the transverse direction when subjected to compression, penta-BCN displays high spontaneous polarization and prominent out-of-plane piezoelectricity, and penta-PdAs 2 exhibits very high hole mobility μ h as high as ∼5 × 10 5 cm 2 V –1 s –1 . In addition, various novel physical properties, including ferromagnetism, − ferroelectricity, , and quantum spin Hall effect, − were also reported in 2D pentagonal configurations. It is noteworthy that the design of pentagon-based 2D structures is no longer limited to unitary or binary forms.…”

Section: Introductionmentioning

confidence: 99%

Ternary Penta-CoXS (X = Se and Te): 2D Monolayers with Coexistence of Antiferromagnetic, Auxetic, Photocatalytic, and Piezoelectric Features

Wang,

Lv,

2024

J. Phys. Chem. C

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Two-dimensional (2D) materials exhibit diverse properties, such as auxetic properties, magnetism, excellent photocatalytic performance, and unique piezoelectric response. However, the coexistence of these characteristics is rare in traditional 2D structures. Here, we propose 2D ternary pentagonal transition metal sulfides, namely, penta-CoXS (X = Se and Te), which exhibit coexistence of antiferromagnetic, auxetic, photocatalytic, and piezoelectric features. Our calculations demonstrate that penta-CoXS (X = Se and Te) monolayers possess robust thermodynamical, dynamical, and mechanical stabilities. Moreover, they are antiferromagnetic semiconductors with band gaps of 1.30 and 1.10 eV for CoSeS and CoTeS monolayers, respectively, corresponding to the Neél temperature (T N ) of 325 and 110 K by Monte Carlo simulations. Both monolayers present suitable band edge positions for photocatalyzing water splitting, impressive electron and hole mobilities, and excellent visible light absorption. Besides, both display outstanding piezoelectric properties because of the broken inversion symmetry. These intriguing and multifunctional properties reveal the potential of CoXS (X = Se or Te) monolayers in versatile applications of nanoelectronics, optoelectronics, mechanics, photocatalysts, and piezoelectric devices.

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Computational prediction and characterization of two-dimensional pentagonal arsenopyrite FeAsS

Cited by 10 publications

References 29 publications

Penta-OsP₂ and penta-Rhs₂ sheets derived from marcasite and pyrite with low lattice thermal conductivity

Penta-OsP₂ and penta-Rhs₂ sheets derived from marcasite and pyrite with low lattice thermal conductivity

Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Ternary Penta-CoXS (X = Se and Te): 2D Monolayers with Coexistence of Antiferromagnetic, Auxetic, Photocatalytic, and Piezoelectric Features

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Computational prediction and characterization of two-dimensional pentagonal arsenopyrite FeAsS

Cited by 10 publications

References 29 publications

Penta-OsP2 and penta-Rhs2 sheets derived from marcasite and pyrite with low lattice thermal conductivity

Penta-OsP2 and penta-Rhs2 sheets derived from marcasite and pyrite with low lattice thermal conductivity

Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Ternary Penta-CoXS (X = Se and Te): 2D Monolayers with Coexistence of Antiferromagnetic, Auxetic, Photocatalytic, and Piezoelectric Features

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Product

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Penta-OsP₂ and penta-Rhs₂ sheets derived from marcasite and pyrite with low lattice thermal conductivity

Penta-OsP₂ and penta-Rhs₂ sheets derived from marcasite and pyrite with low lattice thermal conductivity