Related papers: Flexo-diffusion effect: the strong influence on li…
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…
Using the first principles calculations, we show that mechanically tunable electronic energy gap is realizable in bilayer graphene if different homogeneous strains are applied to the two layers. It is shown that the size of energy gap can…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
We report on the observation of the ratchet effect -- generation of direct electric current in response to external terahertz (THz) radiation -- in bilayer graphene, where inversion symmetry is broken by an asymmetric dual-grating gate…
Because of the flexoelectric effect, dielectric materials usually polarize in response to a strain gradient. Soft materials are good candidates for developing large strain gradient because of their good deformability. However, they always…
The mean axial velocity of lithium irons across the entrance of carbon nanotube VLi is an important factor for the charge-discharge performances of rechargeable Lithium battery. The molecular dynamics simulation method is adopted to…
Staking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $\theta$,…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Fracture of lithium-ion battery electrodes is found to contribute to capacity fade and reduce the lifespan of a battery. Traditional fracture models for batteries are restricted to consideration of a single, idealised particle; here,…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…
This paper is concerned with a theoretical analysis of the behavior of optically excited spin currents in bilayer and multilayer systems of ferromagnetic and normal metals. As the propagation, control and manipulation of the spin currents…
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the…
Strains strongly affect the properties of low-dimensional materials, such as graphene. By combining in situ, in operando, reflection high energy electron diffraction experiments with first-principles calculations, we show that large…
It is now widely accepted that grain boundaries play a critical role in the performance and reliability of solid-state batteries with lithium metal anodes. Understanding and controlling grain boundaries is essential for enabling safe,…
Several numerical studies have shown that the electronic properties of twisted bilayers of graphene (TBLG) and transition metal dichalcogenides (TMDs) are tunable by strain engineering of the stacking layers. In particular, the flatness of…
The relationship between the applied elastic strain gradient and the induced electric polarization in the alpha-phase polyvinylidene fluoride (PVDF) films under bending conditions has been investigated. Our experimental studies have shown…
Materials with strong electronic correlations host remarkable -- and technologically relevant -- phenomena such as magnetism, superconductivity and metal-insulator transitions. Harnessing and controlling these effects is a major challenge,…
By means of atomistic tight-binding calculations, we investigate the effects of uniaxial strain on the electronic bandstructure of twisted graphene bilayer. We find that the bandstructure is dramatically deformed and the degeneracy of the…
Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…