Related papers: Electrochemical lithium intercalation in nanosized…
Understanding the role of metal and oxygen in the redox process of layered 3d transition metal oxides is crucial to build high density and stable next generation Li-ion batteries. We combine hard X-ray photoelectron spectroscopy and…
A detailed nanoscale structural characterization was performed on high-quality La0.66Sr0.33MnO3 (LSMO) thin films of different thicknesses and deposited by pulsed laser deposition onto buffered Si (100) substrates. A multilayered structure…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
Heterostructures constructed from two-dimensional building blocks have shown promise for field-effect transistors, memory devices, photosensors and other electronic applications1,2. 2D nanosheet crystals can be constructed into multilayer…
The study of strong electron correlations in transition metal oxides with modern microscopy and diffraction techniques unveiled a fascinating world of nanosize textures in the spin, charge, and crystal structure. Examples range from high…
Two-dimensional (2D) layered dielectrics offers a compelling route towards the design of next-generation ultimately compact nanoelectronics. Motivated by recent high-throughput computational prediction of LaO$X$ ($X$ = Br, Cl) as an…
In this paper we report structural and optical properties of Magnesium substituted Zinc Oxide (Zn1-xMgxO) nanocrystals (~10-12nm) synthesized by low temperature route. In the low temperature synthesis route it was possible to reach x = 0.17…
Possible candidates for the Mg2B3Ox nanostructures observed in bulk of polycrystalline MgB2 (Ref.1) have been studied using a combination of Z-contrast imaging, electron energy loss spectroscopy (EELS) and first-principles calculations. The…
In this study, a 6 nm layer of Magnesium Silicate (Mg-Silicate) was deposited on AlGaN/GaN heterostructure by sputtering of multiple stacks of MgO and SiO$_{2}$, followed by rapid thermal annealing in a nitrogen (N$_{2}$) environment. The…
Manganites are technologically important materials, used widely as solid oxide fuel cell cathodes: they have also been shown to exhibit electroresistance. Oxygen bulk diffusion and surface exchange processes are critical for catalytic…
If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surface, the incorporation of O atoms into the surface, the…
Ion intercalation of perovskite oxides in liquid electrolytes is a very promising method for controlling their functional properties while storing charge, which opens the potential application in different energy and information…
Thin films of strongly-correlated electron materials (SCEM) are often grown epitaxially on planar substrates and typically have anisotropic properties that are usually not captured by edge-mounted four-terminal electrical measurements,…
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese hexacyanoferrate, a promising cathode…
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure ($\delta$-phase) during electrochemical cycling. In this computational study, we used…
Transition metal dichalcogenides (TMDs), such as MoS$_2$, are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for…
The accelerated demand for electrochemical energy storage urges the need for new, sustainable, stable and lightweight materials able to store high energy densities rapidly and efficiently. Development of these functional materials requires…
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…