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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…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
The structural diversity of the solute molecules involved in biomolecular processes necessitates the characterization of the forces between charged macromolecules beyond the point-ion description. From the field theoretic partition function…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
The endpoint slippage analysis can be used to quantify the reduction and oxidation side-reactions occurring in rechargeable batteries. Application of this technique often disregards the interference of additional aging modes, such as…
Surface scattering of free electrons strongly modifies the electromagnetic response near the interface. Due to the inherent anisotropy of the surface scattering that necessarily reverses the normal the interface component of the electron…
Fluid flows in liquid metal batteries can be generated by a number of effects. We start with a short overview of different driving mechanisms and then address questions specific to the metal pad role instabilities in three-layer systems. We…
Extended defects, including exposed surfaces and grain boundaries, are critical to the properties of polycrystalline solid electrolytes in all-solid-state batteries (ASSBs). These defects can significantly alter the mechanical and…
We study the thermal conductance across solid-solid interfaces as the composition of an intermediate matching layer is varied. In absence of phonon-phonon interactions, an added layer can make the interfacial conductance increase or…
The interface between a metal electrode and an organic semiconductor (OS) layer has a defining role in the properties of the resulting device. To obtain a desired performance, interlayers are introduced to modify the adhesion and growth of…
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…
Orbital degeneracy of the electronic conduction band edge in silicon is a potential roadblock to the storage and manipulation of quantum information involving the electronic spin degree of freedom in this host material. This difficulty may…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
Halide solid-state electrolytes have emerged as promising candidates for all-solid-state lithium batteries due to their high oxidative stability and deformability, yet their moderate ionic conductivity remains a bottleneck. While…
The development of non-uniform reaction current distribution within porous electrodes is a ubiquitous phenomenon during battery charging / discharging and frequently controls the rate performance of battery cells. Reaction inhomogeneity in…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
The shape of a liquid-air interface advancing on a heterogeneous surface was studied experimentally, together with the force induced by the pinning of the contact line to surface defects. Different surfaces were considered with circular…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
The effect of self-affine roughness on solid contact is examined with molecular dynamics and continuum calculations. The contact area and normal and lateral stiffnesses rise linearly with the applied load, and the load rises exponentially…