Related papers: Radical Anion Functionalization of Two-Dimensional…
Operando microscopy has unveiled key mechanistic insights in battery materials during early cycling, but long-term characterization to unveil material evolution, degradation, and failure remain limited. To address this gap, we develop a…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
Two-dimensional layered bronze (HB) materials are a new class of mixed-valence hybrid organic-inorganic metal oxides that demonstrate great potential as advanced functional materials for next-generation electronics. Recently, new hybrid…
The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…
Zinc-ion batteries are promising alternatives to lithium-ion batteries, offering advantages in safety, cost, and environmental impact. However, their performance is often limited by the functioning of the zinc anode. This study employs…
Na-ion conduction, and correlations between Na-ion conduction pathways and crystal structure have been investigated as a function of temperature in the layered battery material Na2Ni2TeO6 by impedance spectroscopy and neutron diffraction,…
Photostimulated electron detachment from aqueous inorganic anions is the simplest example of solvent-mediated electron transfer. Here we contrast the behavior of halide anions with that of small polyatomic anions, such as pseudohalide…
We prepared Na$_x$TO$_2$ (T = Mn, Co) nanostructures to use as cathode material in Na-ion batteries. The Rietveld refinement of x-ray diffraction data confirms the hexagonal symmetry. Scanning and transmission electron microscopy…
We introduce a nanomechanical platform for fast and sensitive measurements of the spectrally-resolved optical dielectric function of 2D materials. At the heart of our approach is a suspended 2D material integrated into a nanomechanical…
Ternary Li halides, such as Li$_3$MeX$_6$ with, e.g., Me = In, Sc, Y and X = Cl, Br, are in the center of attention for battery applications as these materials might serve as ionic electrolytes. To fulfill their function, such electrolytes…
Poisson-Boltzmann theory is the cornerstone for soft matter electrostatics. We provide novel exact analytical solutions to this non-linear mean-field approach, for the diffuse layer of ions in the vicinity of a planar or a cylindrical…
Two-dimensional (2D) nanomaterials derived from non-van der Waals solids are promising due to their fantastic physical and chemical properties, but it remains challenging to obtain 2D atomic laminates with high stability owing to the strong…
The versatile range of applications for two-dimensional (2D) materials has encouraged scientists to further engineer the properties of these materials. This is often accomplished by stacking layered materials into more complex van der Waals…
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…
Two dimensional materials as electrodes have shown unique advantages such as the infinite planar lengths, broad electrochemical window, and much exposed active sites. In this work, by means of density functional theory computations, we…
We highlight the emergence of metallic states in two-dimensional transition-metal-dichalcogenide nanostructures -nanoribbons, islands, and inversion domain boundaries- as a widespread and universal phenomenon driven by the polar…
Li-ion rechargeable batteries have enabled the wireless revolution transforming global communication. Future challenges, however, demands distributed energy supply at a level that is not feasible with the current energy-storage technology.…