Related papers: Flexo-diffusion effect: the strong influence on li…
Nanomaterials are anticipated to be promising storage media, owing to their high surface-to-mass ratio. The high hydrogen capacity achieved by using graphene has reinforced this opinion and motivated investigations of the possibility to use…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
In this study, we address the challenge of electrolyte degradation in all-solid-state humidified Li-$O_2$ batteries, which offer high theoretical energy density and potential cost advantages over conventional lithium-ion batteries.…
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The…
We study the effect of long-range disorder created by charge impurities on the carrier density distribution of graphene-based heterostructures. We consider heterostructures formed by two graphenic sheets (either single layer graphene, SLG,…
Based on density functional theory (DFT) calculations including an on-site Hubbard $U$ term we investigate the effect of substrate-induced strain on the properties of ferrimagnetic Fe$_2$O$_3$-FeTiO$_3$ solid solutions and heterostructures.…
Electron transport in bilayer graphene is studied by using a first principles analysis and theMonte Carlo simulation under conditions relevant to potential applications. While the intrinsic properties are found to be much less desirable in…
We present a theoretical study of the local optical conductivity, plasmon spectra, and thermoelectric properties of twisted bilayer graphene (TBG) at different filling factors and twist angles $\theta$. Our calculations are based on the…
We show that the propagation of spin polarized carriers may be dramatically affected by {\em inhomogeneous} electric fields. Surprisingly, the spin diffusion length is found to strongly depend on the sign and magnitude of electric field…
By combining {\it ab initio} calculations and experiments we demonstrate how the band gap of the transition metal tri-chalcogenide TiS$_3$ can be modified by inducing tensile or compressive strain. We show by numerical calculations that the…
Flexoelectricity, a coupling between strain gradients and electric polarization, has attracted significant interest due to its critical role in enhanced effects at small scales and its applicability across a diverse range of materials.…
We formulate the continuum field equations and constitutive equations that govern deformation, stress, and electric current flow in a Li-ion half-cell. The model considers mass transport through the system, deformation and stress in the…
Moving to larger cell formats in lithium-ion batteries increases overall useable energy but introduces inhomogeneities that influence aging. This study investigates degradation in 21700-type cells with NCM cathodes and graphite/SiOx anodes…
Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…
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…
Surface stresses, in nano-sized anode particles undergoing chemomechanical interactions, have a relaxing effect on the diffusion-induced stresses thus improving the mechanical endurance of the particles, whereas, the compressive effect of…
We perform molecular dynamics simulations to study lithium dynamics in a model of LiPO$_3$ glass at temperatures below the glass transition. A straightforward analysis of the ionic trajectories shows that lithium diffusion results from…
All solid state Li-ion batteries employing metallic lithium as an anode offer higher energy densities while also being safer than conventional liquid electrolyte based Li-ion batteries. However, the growth of tiny filaments of lithium…
We calculate the \tco{polarization}-controlled Rayleigh scattering response of twisted bilayer graphene (tBLG) based on the continuum electronic band model developed by Bistritzer and MacDonald while considering its refinements which…
We report measurements of the diffusion rate of isolated ion-implanted $^{8}$Li$^{+}$ within $\sim$120 nm of the surface of oriented single-crystal rutile TiO$_2$ using a radiotracer technique. The $\alpha$-particles from the $^{8}$Li decay…