First-principles investigation of adsorption and diffusion of Li on doped silicenes: Prospective materials for lithium-ion batteries

Momeni, Mohammad Jafar; Mousavi-Khoshdel, Morteza; Targholi, Ehsan

doi:10.1016/j.matchemphys.2017.01.082

Cited by 34 publications

(9 citation statements)

References 38 publications

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“…Based on this, it has been proposed to be a promising anode material for LIBs. 15,[27][28][29][30][31][32] Ultimately, the usefulness will depend on the binding of Li on silicene, and in particular how much Li can be bound and removed while keeping the basic layered morphology of the silicene or silicene-like sheets.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Li on single-layer silicene for anodes of Li-ion batteries

Fan

Liu

et al. 2018

Phys. Chem. Chem. Phys.

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We report an investigation of the interactions of Li with silicene. We find silicene to be a promising anode material for high energy density lithium-ion batteries. Based on first-principles calculations, we study the interaction between Li and silicene and explore the microscopic mechanism of Li storage on silicene. We find that Li ion is adsorbed on hollow sites at a very low concentration of less than 1.56%. At a high concentration of Li, the Li chains with up-down pairs on top sites become popular. With the formation of the Li chains, the local structure of silicene is modulated. In addition, the electronic states near the Fermi level are found to be renormalized. There is no obvious charge transfer from Li to Si, distinct from the C based materials, although the local charge distributions are polarized under the trapping of Li, implying a greater chemical interaction than that of the weak interaction with graphene. It is predicted that the capacity of silicene can reach 1196 mA h g-1 due to Li intercalation without the breaking of the Si-Si bonds.

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Section: Introductionmentioning

confidence: 99%

Adsorption of Li on single-layer silicene for anodes of Li-ion batteries

Fan

Liu

et al. 2018

Phys. Chem. Chem. Phys.

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“…5a, the migration energy barrier of intrinsic silicene was calculated to be 0.23 eV, which is consistent with the results in the literature. 32,33,36 As demonstrated in Fig. 5b, the diffusion energy barriers corresponding of the three diffusion paths of lithium atoms in the B doped silicene structure are 0.22 eV, 0.27 eV, and 0.51 eV, respectively, which indicates this path is the most favorable path for lithium atom diffusion on the surface of B doped silicene.…”

Section: Resultsmentioning

confidence: 79%

“…It is calculated that the lattice constant of intrinsic silicene is 7.73 Å, the structure buckling is 0.44 Å, and the Si-Si bond length is 2.27 Å, which is consistent with previous studies. 32,33 After structural optimization, it was found that when B or Al replaces the Si atoms, the buckling between Si and Si decreased, which is due to the different atomic radius between the doping atom and Si atom, resulting in the difference in covalent bond length. The hybridizaton of sp 2 and sp 3 in the doped silicene structure tends to bias towards sp 2 hybridization, resulting in its planar expansion.…”

Section: Crystal Structuresmentioning

confidence: 99%

Elucidating the effects of B/Al doping on the structure stability and electrochemical properties of silicene using DFT

Zhang,

Hou,

Guo

et al. 2023

Phys. Chem. Chem. Phys.

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“…However, the formation of imperfections on the synthesis of silicene is usually inevitable which influences the magnetic and electronic properties of the material [33]. There are some studies about doped atoms such as lithium, aluminum and phosphorus in silicene to achieve wide variety of electronic and optical properties [34,35]. Recently simulation and fabrication of 2D silicon-carbon compounds known as siligraphene (Si C ) have received more attentions due to their extraordinary electronic and optical properties.…”

Section: Introductionmentioning

confidence: 99%

Carbosilicene and germasilicene: Two 2D materials with excellent structural, electronic and optical properties

Amjadian¹,

Esmaeilzadeh²,

Pournaghavi³

2022

Preprint

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Using first principle calculations, we study the structural, optical and electronic properties of two-dimensional silicene-like structures of CSi 7 (carbosilicene) and GeSi 7 (germasilicene) monolayers. We show that both CSi 7 and GeSi 7 monolayers have different buckling that promises a new way to control the buckling in silicene-like structures. Carbon impurity decreases the silicene buckling, whereas germanium impurity increases it. The CSi 7 has semiconducting properties with 0.25 indirect band gap, but GeSi 7 is a semimetal. Also, under uniaxial tensile strain, the semiconducting properties of CSi 7 convert to metallic properties which shows that CSi 7 can be used in straintronic devices such as strain sensor and strain switch. There is no important response for GeSi 7 under strain. The GeSi 7 has higher dielectric constant relative to CSi 7 , silicene and graphene and it can be used as a 2D-material in high performance capacitors. Calculation of cohesive and formation energies show that CSi 7 is more stable than GeSi 7 . Furthermore, we investigate the optical properties of these new materials and we show that CSi 7 and GeSi 7 can significantly increase the light absorption of silicene. The obtained results can pave a new route for tuning the electronic and optical properties of silicene like structures for different applications in nanoelectronic devices.

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First-principles investigation of adsorption and diffusion of Li on doped silicenes: Prospective materials for lithium-ion batteries

Cited by 34 publications

References 38 publications

Adsorption of Li on single-layer silicene for anodes of Li-ion batteries

Adsorption of Li on single-layer silicene for anodes of Li-ion batteries

Elucidating the effects of B/Al doping on the structure stability and electrochemical properties of silicene using DFT

Carbosilicene and germasilicene: Two 2D materials with excellent structural, electronic and optical properties

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