Insight into silicon-carbon multilayer films as anode materials for lithium-ion batteries: A combined experimental and first principles study

First-principles calculations of bulk, surface and interfacial phases and properties of silicon graphite composites as anode materials for lithium ion batteries

“…In this regard, Zhang et al achieved higher cycling stability by coating silicon with graphite and modeled their findings using atomistic simulations of a silicon slab and one or two graphene layers. 40 Feng et al demonstrated that the irreversible capacity of silicon-graphite systems can be attributed to the shorter lengths of Li–Si and Li–C bonds at the interfaces, by inserting lithium into empty sites within the silicon-graphene composite and performing ab initio molecular dynamics (AIMD) simulations. 41 Using the same atomistic model, they determined that a graphene coating results in a slight volume decrease which reduces mechanical failure and leads to a higher voltage.…”

Insights into the Li Diffusion Mechanism in Si/C Composite Anodes for Lithium-Ion Batteries

“…44 The effects of the a-C layers and the layer thicknesses on capacity performance and rate performance were computationally studied by analyzing the atomic structure change during the lithiation process, while the Li diffusivities in the Si/C composite material with various Clayer thicknesses were not available. 44 On the other hand, in these studies, the Li atoms were assumed to diffuse into the Si/ C composite from the Si side, as observed in materials such as Si-coated C material, Si/C-layered material, or Si/C-mixed material. For some other types of Si/C composite anodes, including Si/C core−shell particles and Si/C yolk−shell particles, in which the Li atoms usually pass through the C layer before diffusing into the Si, no atomistic-scale study regarding the Li diffusion behavior has been reported, to the best of our knowledge.…”

“…It has been argued that the addition of graphene significantly improves Li diffusivity near the Si/C interface. Some subsequent studies then documented Li diffusion behavior in a Si/graphene system using DFT methodology and came to an agreement that the Li diffusivity in Si can be improved by adding graphene. , Furthermore, Si composed of amorphous C (a-C) layers was considered in some studies . The effects of the a-C layers and the layer thicknesses on capacity performance and rate performance were computationally studied by analyzing the atomic structure change during the lithiation process, while the Li diffusivities in the Si/C composite material with various C-layer thicknesses were not available .…”

“…Some subsequent studies then documented Li diffusion behavior in a Si/graphene system using DFT methodology and came to an agreement that the Li diffusivity in Si can be improved by adding graphene. , Furthermore, Si composed of amorphous C (a-C) layers was considered in some studies . The effects of the a-C layers and the layer thicknesses on capacity performance and rate performance were computationally studied by analyzing the atomic structure change during the lithiation process, while the Li diffusivities in the Si/C composite material with various C-layer thicknesses were not available . On the other hand, in these studies, the Li atoms were assumed to diffuse into the Si/C composite from the Si side, as observed in materials such as Si-coated C material, Si/C-layered material, or Si/C-mixed material.…”

Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design

“…Indeed, when the properties of compounds are to be explored and cannot be measured by experimental means, theoretical simulation is a very effective method to forecast the properties of materials. Faithfully, the first principles calculation method based on the density functional theory (DFT) is a very powerful way to accurately study the physical properties of compounds [ 26 , 27 ]. Consequently, the structure, mechanical anisotropy, electronic properties, and work function of trialuminides Al 3 TM (TM, i.e., Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta) have been systematically explored by first-principles calculation method in the present work.…”