相关论文: Lithium Diffusion in Graphitic Carbon

We develop a theory for density, disorder, and temperature dependent electrical conductivity of bilayer graphene in the presence of long-range charged impurity scattering as well as an additional short-range disorder of independent origin,…

Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…

Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…

An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…

We study electron transport properties of a monoatomic graphite layer (graphene) with different types of disorder. We show that the transport properties of the system depend strongly on the character of disorder. Away from half filling, the…

Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can be exploited to improve interfacial properties. In…

Graphene multilayers are grown epitaxially on single crystal silicon carbide. This system is composed of several graphene layers of which the first layer is electron doped due to the built-in electric field and the other layers are…

Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…

Charge carrier scattering is critical to the electrical properties of two-dimensional materials such as graphene, transition metal dichalcogenide monolayers, black phosphorene, and tellurene. Beyond pristine two-dimensional materials,…

Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…

We theoretically investigate ultrafast and nonlinear optical properties of graphite thin films based on first-principles time-dependent density functional theory. We first calculate electron dynamics in a unit cell of graphite under a…

We have examined the impact of charged impurity scattering on charge carrier transport in bilayer graphene (BLG) by deposition of potassium in ultra-high vacuum at low temperature. Charged impurity scattering gives a conductivity which is…

We systematically investigate the transmission of charge carriers across the grain-boundary defects in polycrystalline graphene by means of the Landauer-B\"uttiker formalism within the tight-binding approximation. Calculations reveal a…

We review our recent work on the physical mechanisms limiting the mobility of graphene on SiO2. We have used intentional addition of charged scattering impurities and systematic variation of the dielectric environment to differentiate the…

The graphite conductivity is evaluated for frequencies between 0.1 eV, the energy of the order of the electron-hole overlap, and 1.5 eV, the electron nearest hopping energy. The in-plane conductivity per single atomic sheet is close to the…

We present a formal derivation of a drift-diffusion model for stationary electron transport in graphene, in presence of sharp potential profiles, such as barriers and steps. Assuming the electric potential to have steep variations within a…

We present a kinetic equation approach to investigate dc transport properties of graphene in the diffusive regime considering long-range electron-impurity scattering. In our study, the effects of interband correlation (or polarization) on…

This work presents an ab initio exploration of fundamental mechanisms with direct relevance to dendrite formation at lithium-electrolyte interfaces. Specifically, we explore surface diffusion barriers and solvated surface energies of…

Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…

Irradiation of graphene on SiO2 by 500 eV Ne and He ions creates defects that cause intervalley scattering as evident from a significant Raman D band intensity. The defect scattering gives a conductivity proportional to charge carrier…