相关论文: Ultrafast lithium diffusion in bilayer buckled gra…
In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries.…
Solid mixed conductors with significant ionic as well as electronic conduction play a pivotal role for mass transfer and storage as required in battery electrodes. Single-phase materials with simultaneously high electronic and ionic…
We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of…
Lithium ion batteries (LIBs) work under sophisticated external force field and its electrochemical properties could be modulated by strain. Owing to the electro-mechanical coupling, the change of micro-local-structures can greatly affect…
The diffusion, penetration and intercalation of metallic atomic dopants is an important question for various graphite applications in engineering and nanotechnology. We have performed systematic first-principles calculations of the…
The ongoing efforts to optimize Li-ion batteries led to the interest in intercalation of nanoscale layered compounds, including bilayer graphene. Its lithium intercalation has been demonstrated recently but the mechanisms underpinning the…
The electronic properties of twisted bilayer graphene on SiC substrate were studied via combination of transport measurements and scanning tunneling microscopy. We report the observation of enhanced intervalley scattering from one Dirac…
The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study…
We investigate the electronic density redistribution of rotated bilayer graphene under a perpendicular electric field, showing that the layers are actually coupled even for large angles. This layer-layer coupling is evidenced by the charge…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
The folding of monolayer graphene leads to new layered systems, termed twisted bilayer graphene (TBG), generally displaying a certain interlayer rotation away from crystallographic alignment. We here present an atomic force microscopy study…
In the present study we investigate the irradiation-defects hybridized graphene scaffold as one potential building material for the anode of Li-ion batteries. Designating the Wigner V22 defect as a representative, we illustrate the…
We calculate the dynamical conductivity of AA-stacked bilayer graphene as a function of frequency and in the presence of a finite chemical potential due to charging. Unlike the monolayer, we find a Drude absorption at charge neutrality in…
Drawing inspiration from bilayer graphene, this paper introduces its photonic analog comprising two stacked graphene-like photonic crystals, that are coupled in the near-field through spoof surface plasmons. Beyond the twist degree of…
Magic-angle twisted bilayer graphene (TBG) with its flat bands provides a rich platform for exploring emergent electronic orders. Similarly, periodically buckled monolayer graphene has been proposed as a tunable alternative for realizing…
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…
We characterise the dynamics of electrons in twisted bilayer graphene by analysing the time-evolution of electron waves in the atomic lattice. We perform simulations based on a kernel polynomial technique using Chebyshev polynomial; this…
We investigate bilayers of nanoporous graphene (NPG), laterally bonded carbon nanoribbons, and graphene. The electronic and transport properties are explored as a function of the interlayer twist angle using an atomistic tight-binding model…
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport enabled by edge-sharing along shear planes. However, clear…
We study diffusion coefficients of liquid domains by explicitly taking into account the two-layered structure called leaflets of the bilayer membrane. In general, the velocity fields associated with each leaflet are different and the layers…