Versatile Titanium Silicide Monolayers with Prominent Ferromagnetic, Catalytic, and Superconducting Properties: Theoretical Prediction

Wu, Qisheng; Zhang, Junjie; Hao, Peipei; Ji, Zhongyang; Dong, Shuai; Ling, Chongyi; Chen, Qian; Wang, Jinlan

doi:10.1021/acs.jpclett.6b01731

Cited by 32 publications

(23 citation statements)

References 65 publications

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“…The high cohesive energies imply the good thermodynamic stability of these M 2 Si sheets. It is worth noting that our calculated E c (À5.04 eV atom À1 ) of the tetragonal Ti 2 Si designed by Wang and co-workers [42] is lower than that (À4.70 eV atom À1 ) of the MXene configuration, indicating the higher thermodynamic stability of the former structure of Ti 2 Si. We then calculated their phonon spectra to verify the dynamic stability.…”

Section: Structure and Stabilitycontrasting

confidence: 56%

“…Except for V 2 Si and Cr 2 Si (Figure S1, Supporting Information), no negative frequencies were observed in the phonon dispersions (Figure 2), which indicates the dynamical stability of these M 2 Si monolayers. The highest phonon vibration frequencies of the M 2 Si monolayers are in the range of 350-500 cm À1 , equivalent to or higher than the proposed single-layer Cu 2 Si (%420 cm À1 ), [35] Ni 2 Si (450 cm À1 ), [39] and Ti 2 Si (400 cm À1 ), [42] suggesting the strong bonding in these M 2 Si monolayers.…”

Section: Structure and Stabilitymentioning

confidence: 78%

“…[41] Later on, Wang's computational groups investigated three titanium-silicon compounds, namely, Ti 2 Si, TiSi 2 , and TiSi 4 , whose structures are different to the MXenes, exhibiting diverse magnetic and electronic properties. [42] Sun et al proposed the new 2D Fe 2 Si nanosheets with high thermal stability and novel magnetic properties in 2017. [43] Zhao and co-workers proposed a new analogy of MXenes, namely, Zr 2 Si, whose antiferromagnetic (AFM) ground state exhibits anisotropic Dirac cones, and its Fermi velocity is comparable to graphene's.…”

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confidence: 99%

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2D Transition‐Metal Silicides as Analogs of MXenes: A First‐Principles Exploration

Lan

et al. 2021

Physica Rapid Research Ltrs

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After the discovery of graphene in 2010, [1,2] 2D materials with unique structural and physical/chemical properties gained extensive explorations in the scientific community. [3][4][5] In addition to graphene, there are many kinds of 2D materials, such as dichalcogenide, [6,7] silicene, [8,9] and transition metal carbides, nitrides, or carbonitrides (MXenes). [10][11][12][13][14] These 2D materials have extraordinary application prospects, such as super electronics, [15] catalysis, [16,17] electrochemical energy storage, [18][19][20] and so on.Recently, an interesting family of MXenes, namely, transition metal carbides, nitrides, and carbonitrides, has received scientific attention. [21][22][23] MXenes are one family of the 2D materials. The general chemical formula is M nþ1 X n T x (n ¼ 1-3), where M represents an early transition metal, X is carbon or nitrogen, and T stands for the surface terminations (such as hydroxyl, oxygen, or fluorine). [24,25] In MXenes, the n þ 1 layer of M element of transition metal carbide, nitride, and carbonitrides covers the n layer of X element, showing a sandwich structure of M/Si/M shape. [26] Starting the first report of the synthesis of Ti 3 C 2 T x by Gogotsi and co-workers in 2011, [27] the MXenes family has been developing rapidly. So far, more than 30 MXenes were synthesized, [28] and it was found that their structural space is large, the surface activity is high, and the electronic properties are also very rich. [29,30] MXenes show great potential in the fields of energy storage, sensors, and conductive fillers. [31,32] The theoretical explorations on the MXenes analogies were extended to 2D transition metal phosphides by Pan and co-workers [33] and AXenes by Jiang et al. [34] : among 24 structures in the T phase and H phase, nine transition metal phosphides are dynamically and thermally stable and show metallic properties; the 2D K 2 N of AXenes (T, H, and I phases) was predicted as a stable ferromagnetic (FM) half-metal/metal with a Curie temperature of 480-1180 K.Considering Si in the same main group of C, would the transition metal silicides be stable? What properties will the analogs of MXenes have? In 2015, Yang and co-workers proposed a novel 2D Cu 2 Si monolayer with planar hexacoordinate motifs of Cu and Si with exotic 4c-2e σ bonds and found that it is a global minimum of metallic behavior. [35] This work opens up a new branch of 2D materials, i.e., 2D planar hypercoordinate materials. [36][37][38] They also predicted 2D Ni 2 Si, Ni 2 Ge, and Cu 2 Ge metals with much higher stability than silicene and germanene in the same year. [39,40] Moreover, in 2017, Feng et al. experimentally fabricated the Cu 2 Si monolayer and discovered 2D Dirac nodal line fermions in it. [41] Later on, Wang's computational groups investigated three titanium-silicon compounds, namely, Ti 2 Si, TiSi 2 , and TiSi 4 , whose structures are different to the MXenes, exhibiting diverse magnetic and electronic properties. [42] Sun et al. proposed the new 2D Fe 2 Si nanosheets with high thermal...

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Section: Structure and Stabilitycontrasting

confidence: 56%

Section: Structure and Stabilitymentioning

confidence: 78%

mentioning

confidence: 99%

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2D Transition‐Metal Silicides as Analogs of MXenes: A First‐Principles Exploration

Lan

et al. 2021

Physica Rapid Research Ltrs

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“…The hotter topic in the scientific community is atomically thin materials with ferromagnetic properties. Recent theoretical predictions and experimental syntheses of ferromagnetic flat materials opened up new possibilities for their use in spintronic devices. Several years ago, it was theoretically predicted that a cis ‐semi‐hydrated graphene sheet ( cis ‐C 2 H) is ferromagnetic .…”

Section: Introductionmentioning

confidence: 99%

Computational Prediction of the Low‐Temperature Ferromagnetic Semiconducting 2D SiN Monolayer

Tkachenko

Song

Стегленко

et al. 2019

Physica Status Solidi (b)

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Since the discovery of graphene, 2D materials have captured the minds of scientists because of their attractive and unique electronic properties. In particular, magnetic 2D materials have become a subject of extensive discussions today. Using density functional theory calculations, it is shown that 2D SiN sheet (built out of nonmetallic main group atoms) is a ferromagnetic semiconducting material with a magnetic moment 1 μB per unit cell and an indirect bandgap of 1.55 eV. Calculated phonon spectrum and conducted ab initio molecular dynamics simulation reveal thermal and dynamical stability of the designed material. It is shown that the ferromagnetic state is stable up to 20 K. Magnetism of silicon mononitride can be described by the presence of an unpaired electron located on silicon atoms. The semiconducting and ferromagnetic properties of SiN monolayer open many opportunities for its potential use in spintronic and nanoelectronic devices.

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“…All these systems have been predicted to appear superconductivity without external conditions of high pressure, strain, carrier doping, metal decorations/intercalations, and/or functional groups. It is clear that the T c of β 0 -PC is larger than that of 2D boron (α sheet) [57], TiSi 4 [59], Li 2 B 7 [60], Mo 2 C [56], and Cu-BHT [48] while smaller than that of B 2 C [58] and B △ [54]. Among these systems, β 0 -PC exhibits the largest value of λ but holds a relatively small value of ω log .…”

mentioning

confidence: 95%

Superconductivity in two-dimensional phosphorus carbide (β₀-PC)

Wang

Liu

Tang

et al. 2018

Phys. Chem. Chem. Phys.

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Two-dimensional (2D) boron has been predicted to show superconductivity. However, intrinsic 2D carbon and phosphorus have not been reported to be superconductors, which has inspired us to study the superconductivity of their mixture. Here we performed first-principles calculations for the electronic structure, phonon dispersion, and electron-phonon coupling of the metallic phosphorus carbide monolayer, β0-PC. The results show that it is an intrinsic phonon-mediated superconductor, with an estimated superconducting temperature Tc of ∼13 K. The main contribution to the electron-phonon coupling is from the out-of-plane vibrations of phosphorus. A Kohn anomaly on the first acoustic branch is observed. The superconducting related physical quantities are found to be tunable by applying strain or by carrier doping.

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Versatile Titanium Silicide Monolayers with Prominent Ferromagnetic, Catalytic, and Superconducting Properties: Theoretical Prediction

Cited by 32 publications

References 65 publications

2D Transition‐Metal Silicides as Analogs of MXenes: A First‐Principles Exploration

2D Transition‐Metal Silicides as Analogs of MXenes: A First‐Principles Exploration

Computational Prediction of the Low‐Temperature Ferromagnetic Semiconducting 2D SiN Monolayer

Superconductivity in two-dimensional phosphorus carbide (β₀-PC)

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Versatile Titanium Silicide Monolayers with Prominent Ferromagnetic, Catalytic, and Superconducting Properties: Theoretical Prediction

Cited by 32 publications

References 65 publications

2D Transition‐Metal Silicides as Analogs of MXenes: A First‐Principles Exploration

2D Transition‐Metal Silicides as Analogs of MXenes: A First‐Principles Exploration

Computational Prediction of the Low‐Temperature Ferromagnetic Semiconducting 2D SiN Monolayer

Superconductivity in two-dimensional phosphorus carbide (β0-PC)

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Superconductivity in two-dimensional phosphorus carbide (β₀-PC)