Functionalized few-layer silicene nanosheets: stability, elastic, structural, and electronic properties

Ipaves, Bruno; Justo, J. F.; Assali, L. V. C.

doi:10.1039/d1cp05867c

Cited by 14 publications

(32 citation statements)

References 69 publications

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“…Silicene bilayers and trilayers, with several surface functionalizations (atomic species B, N, Al, P) and stacking configurations, were recently investigated by us using first-principles calculations. 19 According to the phonon spectra results and Born stability criteria, only some of the functionalized systems were found to be mechanically stable. In addition, most of these stable structures exhibit insulating or semiconducting electronic behavior, which is not entirely suitable for applications associated with battery electrodes.…”

Section: Resultsmentioning

confidence: 99%

“…On the other hand, among the stable systems studied, the silicene trilayer functionalized with aluminum atoms in the ABC stacking configuration, labeled as ABC-Si 4 Al 2 , is metallic and its lattice parameter is larger than the pristine few-layer silicene, 19 which could allow a large set of adsorption sites. Those properties already suggest that ABC-Si 4 Al 2 system is a promising candidate for applications as battery electrodes.…”

Section: Resultsmentioning

confidence: 99%

“…The methodology presented so far has already been used in several investigations, providing an appropriate description of similar 2D systems. 19,33 The adsorption energies (E ads ) and the diffusion barriers of the M = Li, Na, or K alkali adatoms were obtained by constructing a 3 × 3 × 1 supercell of the ABC-Si 4 Al 2 system and, after the structural optimization, the adsorption energies were calculated by the equation…”

Section: Computational Detailsmentioning

confidence: 99%

“…The physical properties of functionalized few-layer silicene compounds, specifically bilayers (Si 2 X 2 ) and trilayers (Si 4 X 2 ) (with X = B, N, Al, P), have recently been explored by us using first-principles investigations, 19 showing that many functionalizations are energetically favorable, displaying large negative enthalpy of formation. The resulting compounds have shown metallic or semiconducting behavior, indicating several potential applications.…”

Section: Introductionmentioning

confidence: 99%

“…In particular, the systems with metallic behavior, such as silicene functionalized with Al, has properties that make them good candidates to work as battery electrodes. The aluminum doping enlarges the lattice parameter of the original silicene material by about 7%, 19 which may increase the adsorption of Li-, Na-, and K-ions, which is one of the requirements for superior anodes. 20 Here, we performed a theoretical investigation on the properties of aluminum-doped silicene trilayer ABC−Si 4 Al 2 , and its potential application as an AMIB anode.…”

Section: Introductionmentioning

confidence: 99%

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Aluminum functionalized silicene: a potential anode material for alkali metal ion batteries

Ipaves¹,

Justo²,

Assali³

2022

Preprint

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We have investigated the possibility of using aluminum functionalized silicene trilayers (ABC−Si 4 Al 2 ) as an anode material for alkali metal ion batteries (AMIBs). First, we studied the thermodynamic stability of ABC−Si 4 Al 2 using ab-initio molecular dynamics simulations, showing that this material remains stable up to 600 K. Then, we explored the properties of alkali metal atoms (Li, Na, K) adsorption in ABC−Si 4 Al 2 , finding several available sites with high adsorption energies. Moreover, we computed the diffusion properties of those atoms along high-symmetry paths using the nudged elastic band method. The results indicated diffusion barriers as low as those in graphite, especially for Na (0.32 eV) and K (0.22 eV), which allows those ions to migrate easily on the material's surface. Our studies also revealed that the full loaded

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Aluminum functionalized silicene: a potential anode material for alkali metal ion batteries

Ipaves¹,

Justo²,

Assali³

2022

Preprint

Self Cite

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A DFT investigation on the mechanical and structural properties of silicene nanosheets under doping of transition metals

et al. 2022

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MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials

Yao

et al. 2023

Sci. China Mater.

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Two-dimensional materials (2DMs) provide remarkable physical and chemical properties not found in other classes of materials. A crucial property for electronic device applications is carrier mobility. We report the use of high-throughput computational screening to discover highmobility 2DM semiconductors. The results are based on a newly developed MatHub-2d database containing structural information and ab initio data on ~1900 2DM entries. Search criteria based on the band gap, magnetism, elasticity, and deformation potential are used. Following an initial screening, which leaves 133 candidates, we evaluate mobilities based on the deformation potential method and Boltzmann transport theory. Finally, we predict 19 2DMs with high mobilities (>10 3 cm 2 V −1 s −1 ) at room temperature and good dynamic stability. These compounds have favorable mobilities due to combinations of small deformation potential constants, large elastic moduli, and small effective masses. Notably, there are two types of compounds, particularly BX (X = P, As, Sb) and ZO 2 (Z = Ge, Sn, Pb), with in-plane isotropic high mobilities. Flower-like chemical bonds benefit good p-type and n-type electrical transport in BX, while Z-O antibonding states cause favorable electron conduction in ZO 2 -type 2DMs. In addition to these 2DMs, Si 2 P 2 , Ga 2 O 2 , and Ge 2 N 2 also exhibit high electron mobilities, which have never been reported. The predicted high-mobility 2DMs provide new opportunities for semiconductor electronic devices.

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Functionalized few-layer silicene nanosheets: stability, elastic, structural, and electronic properties

Abstract: This paper presents an ab-initio investigation, performed in the framework of density functional theory, on the properties of functionalized few-layer silicene nanosheets, defined as Si2X2 bilayers and Si4X2 trilayers with...

Cited by 14 publications

References 69 publications

Aluminum functionalized silicene: a potential anode material for alkali metal ion batteries

Aluminum functionalized silicene: a potential anode material for alkali metal ion batteries

A DFT investigation on the mechanical and structural properties of silicene nanosheets under doping of transition metals

MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials

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