Enhanced lithium adsorption and diffusion on silicene nanoribbons

Deng, Jianqiang; Liu, Jefferson Zhe; Medhekar, Nikhil V.

doi:10.1039/c3ra43326a

Cited by 27 publications

(13 citation statements)

References 38 publications

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“…Since the formation of these defects is unavoidable in crystals, understanding their effect on the mechanical, electronic, and structural characteristics is very important for nano-device applications [18]. Though many studies have reported the interaction of various defects on graphene [19], very little study on silicene has been undertaken [20].…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations study of Na adsorbed on silicene

Guo

Zheng

et al. 2015

Applied Surface Science

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Section: Introductionmentioning

confidence: 99%

First-principles calculations study of Na adsorbed on silicene

Guo

Zheng

et al. 2015

Applied Surface Science

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“…As a result, higher surface reactivity is expected in silicene. 41 In fact, silicene holds promise for potential applications in gas sensors and nano-electronic devices, because it exhibits higher reactivity than graphene for atomic and molecular adsorption. 42 that graphene is a sp 2 hybridized planar honeycomb structure, whereas low-buckled silicene possesses chemically rich active electronic states at the top of the silicon atoms due to mixed sp 2 and sp 3 hybridizations.…”

Section: Introductionmentioning

confidence: 99%

“…42 Thus, adsorption of foreign atoms to saturate the available bonds is more likely to lead a more stable semiconductor. [41][42][43] Although H and F are common choices for chemical functionalization of graphene [26][27][28][29] and silicene, 32-38 studies employing Li 44,45 and other halogens 40 are also found in the literature. Interestingly, a multi-layered fully hydrogenated silicene, called silicane, has already been synthesized.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen and fluorine co-decorated silicene: A first principles study of piezoelectric properties

Noor‐A‐Alam

Kim

Shin

2015

Journal of Applied Physics

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A low-buckled silicene monolayer being centrosymmetric like graphene, in contrast to a piezoelectric hexagonal boron nitride (h-BN), is not intrinsically piezoelectric. However, based on first principles calculations, we show that chemical co-decoration of hydrogen (H) and fluorine (F) on opposite sides of silicene (i.e., one side is decorated with H, while the other one is with F) breaks the centrosymmetry. Redistributing the charge density due to the electronegativity difference between the atoms, non-centrosymmetric co-decoration induces an out-of-plane dipolar polarization and concomitant piezoelectricity into non-piezoelectric silicene monolayer. Our piezoelectric coefficients are comparable with other known two-dimensional piezoelectric materials (e.g., hydrofluorinated graphene/h-BN) and some bulk semiconductors, such as wurtzite GaN and wurtzite BN. Moreover, because of silicene's lower elastic constants compared to graphene or h-BN, piezoelectric strain constants are found significantly larger than those of hydrofluorinated graphene/h-BN. We also predict that a wide range of band gaps with an average of 2.52 eV can be opened in a low-buckled gapless semi-metallic silicene monolayer by co-decoration of H and F atoms on the surface.

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“…The corresponding binding energy is -2.41 eV, which is agreed with other previous works. 18,19,22 The second favorable adsorption site is the valley (V) site on top of the lower silicon atoms with the binding energies of -2.02 eV.…”

Section: Effect Of Strain On LI Adsorptionmentioning

confidence: 99%

“…[18][19][20][21][22] Two diffusion pathways are considered, Li diffusion parallel to pristine silicene and through a silicene sheet.…”

Section: Introductionmentioning

confidence: 99%

Strain enhanced lithium adsorption and diffusion on silicene

Wang

Luo

Yan³

et al. 2017

Phys. Chem. Chem. Phys.

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The performance of Li-ion batteries relies heavily on the capacity and stability of constituent electrodes. Recently synthesized 2D silicene has demonstrated excellent Li-ion capacity with high charging rates. To exploration of the external influences for battery performance, in this work, first-principles calculations are employed to investigate the effect of external strain on the adsorption and diffusion of Li on monolayer silicene. It is found that tensile strain could enhance Li binding on silicene.The diffusion barrier is also calculated and the results show that Li diffusion through silicene is facilitated by tensile strain, whereas the strain have limited effect on the energy barrier of diffusion parallel to the plane of pristine silicene. Our results suggest that silicene could be a promising electrode material for lithium ion batteries.3

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Enhanced lithium adsorption and diffusion on silicene nanoribbons

Cited by 27 publications

References 38 publications

First-principles calculations study of Na adsorbed on silicene

First-principles calculations study of Na adsorbed on silicene

Hydrogen and fluorine co-decorated silicene: A first principles study of piezoelectric properties

Strain enhanced lithium adsorption and diffusion on silicene

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