Li-ion diffusion in amorphous Si films prepared by RF magnetron sputtering: A comparison of using liquid and polymer electrolytes

Xie, Jian; Imanishi, Nobuyuki; Zhang, T.; Hirano, Atsushi; Takeda, Yasuo; Yamamoto, Osamu

doi:10.1016/j.matchemphys.2009.11.031

Cited by 132 publications

(142 citation statements)

References 22 publications

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“…Coefficient values for each temperature below 400 K are tabulated in Table IV 44,122,123 Diffusion mechanisms.-At low temperatures, mainly the atom vibrations due to the increased temperature are observed and no diffusion hopping events during the simulation time are seen. On the contrary, at high temperatures, Li-ion diffusion can be clearly observed.…”

Section: Diffusion Coefficients and Diffusion Mechanism At Low And Himentioning

confidence: 99%

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

Benitez

Seminario

2017

J. Electrochem. Soc.

120

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Understanding the transport properties of the solid electrolyte interphase (SEI) is a critical piece in the development of lithium ion batteries (LIB) with better performance. We studied the lithium ion diffusivity in the main components of the SEI found in LIB with silicon anodes and performed classical molecular dynamics (MD) simulations on lithium fluoride (LiF), lithium oxide (Li 2 O) and lithium carbonate (Li 2 CO 3 ) in order to provide insights and to calculate the diffusion coefficients of Li-ions at temperatures in the range of 250 K to 400 K, which is within the LIB operating temperature range. We find a slight increase in the diffusivity as the temperature increases and since diffusion is noticeable at high temperatures, Li-ion diffusion in the range of 1300 K to 1800 K was also studied and the diffusion mechanisms involved in each SEI compound were analyzed. We observed that the predominant mechanisms of Li-ion diffusion included vacancy assisted and knock-off diffusion in LiF, direct exchange in Li 2 O, and vacancy and knock-off in Li 2 CO 3 . Moreover, we also evaluated the effect of applied electric fields in the diffusion of Li-ions at room temperature. The continuous demand for smart phones, tablets and other mobile devices has enormously promoted the improvement of Li-ion batteries. Moreover, volatile oil prices, pollution and climate change concerns have further increased the need for energy storage devices for renewable energies and electric vehicles. The latter applications require batteries with even higher energy density, better cycle life, better power performance, lower cost and improved safety.1 Therefore, improving and increasing the fundamental scientific knowledge of lithium ion batteries is essential for their continual advancement.A key component in lithium ion batteries is the solid electrolyte interphase (SEI) film. The SEI film is a thin passivating layer that is initially formed, on both anode and cathode surfaces, from the reduction of the electrolyte during the first charging/discharging cycles. [2][3][4][5][6][7][8][9] It consists of a mixture of inorganic and organic products, such as LiF, Li 2 O and LiCO 3 , and (CH 2 OCO 2 Li) 2 , ROCO 2 Li and ROLi, where R is an organic group such as CH 2 , CH 3 , CH 2 CH 2 , CH 2 CH 3 , CH 2 CH 2 CH 3 that depends on the electrolyte solvent.10-24 Proposed structure models suggest that a dense layer of inorganic products is found near the electrode (inner layer) followed by a porous organic layer near the electrolyte/SEI interface (outer layer). [19][20][21] In carbon anodes, the SEI layer prevents further decomposition of the electrolyte by hindering electron transport from the electrode to the electrolyte, and by blocking the travel of solvent molecules to the active surface of the anode, where they can react with lithium ions and electrons. 25 In silicon anodes, i.e., the huge volume expansion of the anode creates cracks in the SEI layer and generates new surfaces which are freshly exposed to the electrolyte. 26 In both carbon and si...

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Section: Diffusion Coefficients and Diffusion Mechanism At Low And Himentioning

confidence: 99%

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

Benitez

Seminario

2017

J. Electrochem. Soc.

120

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“…This indicates that it might be easier to affect the electronic properties of SiNWs with p-type rather than n-type dopants, which has been experimentally observed [95]. X. Xu et al investigated the effects of surface reconstruction and progressive hydroxylation on the electronic properties of [110] hexagonal SiNWs, including band gap, effective mass, and density of states [96]. By increasing the amount of hydroxyl groups on the surface, the size of the band gap decreases.…”

Section: Electronic Properties Of Si Nanowiresmentioning

confidence: 99%

“…The barriers for Li atom diffusion were also simulated. Diffusion barriers from the surface to the inner core in [110] and [111] SiNWs with d ≈ 1.5 nm were extracted. The pathways and corresponding energy curves are shown in Figure 13 Imposing external strain is a common way to change the properties of a material and improve device performance, and it is especially important for low-dimensional confined systems.…”

Section: Q F Zhang Et Al Investigated Single LI Atom Insertion In mentioning

confidence: 99%

First-principles approaches to simulate lithiation in silicon electrodes

Zhang¹,

Cui²,

Wang³

2013

Modelling Simul. Mater. Sci. Eng.

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Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nano-structures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting opportunities for the use of Si in energy storage devices. The mechanism of lithium insertion and the interaction between Li and the Si electrode must be understood at the atomic level; this understanding can be achieved by first-principles simulation. Here, first-principles computations of lithiation in silicon electrodes are reviewed. The review focuses on three aspects: the various properties of bulk Li-Si compounds with different Li concentrations, the electronic structure of Si nanowires and Li insertion behavior in Si nanowires, and the dynamic lithiation process at the Li/Si interface. Potential study directions in this research field and difficulties that the field still faces are discussed at the end.

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“…Thus, lithium diffusivity finds its importance in obtaining a good cycling performance of rechargeable lithium batteries, in particular, rate capability and cycling stability. Various methods have been used to determine the lithium diffusivity in Si anode such as electrochemical impedance spectroscopy (EIS), [11][12][13] cyclic voltammetry (CV), 11,[14][15][16][17] galvanostatic intermittent titration technique (GITT) 16) and potentiostatic intermittent titration technique (PITT). However, the reported diffusivities are not consistent with each other, since the measurements were conducted while having the occurrence of volume change and particle cracking, and interfacial instability with electrolyte.…”

Section: -10)mentioning

confidence: 99%

Studies of Lithium Diffusivity of Silicon-Based Film Electrodes for Rechargeable Lithium Batteries

Nguyen¹,

Song²

2013

Journal of Electrochemical Science and Technology

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:Lithium diffusivity of the silicon (Si)-based materials of Si-Cu and SiO x (x = 0.4, 0.85) with improved interfacial stability to electrolyte have been determined, using variable rate cyclic voltammetry with film model electrodes. Lithium diffusivity is found to depend on the intrinsic properties of anode material and electrolyte; the fraction of oxygen for SiO x (x = 0.4, 0.85), which is directly related to electrical conductivity, and the electrolyte type with different ionic conductivity and viscosity, carbonate-based liquid electrolyte or ionic liquid-based electrolyte, affect the lithium diffusivity.

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Li-ion diffusion in amorphous Si films prepared by RF magnetron sputtering: A comparison of using liquid and polymer electrolytes

Cited by 132 publications

References 22 publications

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

First-principles approaches to simulate lithiation in silicon electrodes

Studies of Lithium Diffusivity of Silicon-Based Film Electrodes for Rechargeable Lithium Batteries

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