Related papers: Intercalation kinetics in multiphase layered mater…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…
Intercalation of magnetic atoms into van der Waals materials provides a versatile platform for tailoring unconventional magnetic properties. However, its impact on electronic dimensionality and exchange mechanisms remains poorly understood.…
Twisted graphene bilayers show a complex electronic structure, further modified by interaction effects. The main features can be obtained from effective models, which make use a few phenomenological parameters. We analyze the influence of…
Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…
We have explored the electronic properties of stacked graphene flakes with the help of the quantum chemistry methods. We found that the behavior of a bilayer system is governed by the strength of the repulsive interactions that arise…
Graphene exhibits promise as a plasmonic material with high mode confinement that could enable efficient hot carrier extraction. We investigate the lifetimes and mean free paths of energetic carriers in free-standing graphene, graphite and…
Classical theories of chemical kinetics assume independent reactions in dilute solutions, whose rates are determined by mean concentrations. In condensed matter, strong interactions alter chemical activities and create inhomogeneities that…
Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…
Few-layer graphene systems come in various stacking orders. Considering tight-binding models for electrons on stacked honeycomb layers, this gives rise to a variety of low-energy band structures near the charge neutrality point. Depending…
Commensurate-incommensurate transitions are ubiquitous in physics and are often accompanied by intriguing phenomena. In few-layer graphene (FLG) systems, commensurability between honeycomb lattices on adjacent layers is regulated by their…
Novel physics arises when strongly correlated system is driven out of equilibrium by external fields. Dramatic changes in physical properties, such as conductivity, are empirically observed in strongly correlated materials under high…
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…
V$_2$O$_5$ is a promising battery electrode material that can intercalate not only Li, but also more abundant alkaline metals such as Na and K, and even multivalent ions such as Al, Ca, Cu, Mg, and Zn. V$_2$O$_5$ exhibits several different…
The reliability and safety of lithium-ion batteries can be affected by overheating issues. Phase change materials like paraffin due to their large heat capacities are among the best solutions for the thermal management of batteries. In this…
The system under study is a twin-layered square lattice gas at half-filling, being driven to non-equilibrium steady states by a large, finite `electric' field. By making intra-layer couplings unequal we were able to extend the phase diagram…
Aging limits lithium-ion battery lifetime and must be understood to improve durability and performance, requiring a detailed understanding of how aging alters the availability of cyclable lithium and the integrity of active particles. In…
All-solid-state batteries fail not only by bulk transport limits, but by a reactive interface that evolves during cycling. We show that degradation is governed by two coupled processes: interfacial breathing, the cycle-scale oscillation of…
Friction is a ubiquitous phenomenon that greatly affects our everyday lives and is responsible for large amounts of energy loss in industrialised societies. Layered materials such as graphene have interesting frictional properties and are…
The intercalation of metals beneath graphene offers a powerful route to stabilizing and protecting novel two-dimensional (2D) phases. The epitaxial growth of Pb monolayers on SiC(0001), combined with the relatively large spacing of the…