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Controlling the charge density in low-dimensional materials with an electrostatic potential is a powerful tool to explore and influence their electronic and optical properties. Conventional solid gates impose strict geometrical constraints…
We have investigated the possibility of using aluminum functionalized silicene trilayers (ABC-Si$_4$Al$_2$) as an anode material for alkali metal ion batteries (AMIBs). First, we studied the thermodynamic stability of ABC-Si$_4$Al$_2$ using…
Orthorhombic II-IV nitride semiconductors offer an expanded and more tunable material set with unique properties, while maintaining close compatibility with the wurtzite crystal structure of the III-nitrides. In particular, MgSiN2, a II-IV…
Excellent two-dimensional electrode materials can be used to design high-performance alkali-metal-ion batteries. Here, we propose ReN$_2$ monolayer as a superior two-dimensional material for sodium-ion batteries. Total-energy optimization…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
While heterostructures are ubiquitous tools enabling new physics and device functionalities, the palette of available materials has never been richer. Combinations of two emerging material classes, two-dimensional materials and topological…
Composite materials achieved by including transition-metal oxides with different structures and morphologies in sulfur are suggested as scalable cathodes for high-energy lithium-sulfur (Li-S) batteries. The composites contain 80 wt.% sulfur…
In this article, we study the transport properties of superconcentrated electrolytes using Molecular Dynamics simulations, which have been shown experimentally to retard elemental dissolution in vanadium containing cathode materials. Five…
Voltage control of magnetism via magneto-ionics, where ion transport and/or redox processes drive magnetic modulation, holds great promise for next-generation memories and computing. This stems from its non-volatility and ability to…
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H$_2$, CO$_2$, and H$_2$O in the metal organic framework MOF-74-Mg. Our study uncovers---at the atomistic level---the major factors…
Electron transport studies for AlGaN/GaN two-dimensional electron gases is presented. Novel defects in the III-V nitrides are treated theoretically for two-dimensional transport. Theory of electron scattering by charged dislocation lines is…
We consider basic and easily extendible transport formulations for lithium batteries consisting of an anode (Li-foil), a separator (polymer electrolyte), and a composite cathode (composed of electrolyte and intercalation particles). Our…
This study provides a comprehensive overview of recent advances in electrochemical energy storage, including Na+ -ion, metal-ion, and metal-air batteries, alongside innovations in electrode engineering, electrolytes, and solid-electrolyte…
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…
Metal-ion batteries are in huge demand to cope with the increasing need for renewable energy, especially in automobiles. In this work, we apply first-principle calculations to examine two-dimensional beryllium carbide (2D-Be2C) as a…
Ion transport in concentrated electrolytes plays a fundamental role in electrochemical systems such as lithium ion batteries. Nonetheless, the mechanism of transport amid strong ion-ion interactions remains enigmatic. A key question is…
An all solid-state thin film lithium ion battery has been touted the holy grail for energy storage technology ever since the inception of the first one in 1986 by Keiichi Kanehori. Solid-state batteries provide the distinct advantage of…
Potassium-ion batteries have been envisioned to herald the age of low-cost and high-performance energy storage systems. However, the sparsity of viable components has dampened the progress of these energy devices. Thus, herein, we report…
Fast, and accurate prediction of ionic migration barriers ($E_m$) is crucial for designing next-generation battery materials that combine high energy density with facile ion transport. Given the computational costs associated with…
A new nanofibrous material, consisting of a conductive carbon core and an external layer made of vanadium oxide, has been studied as a cathode for aluminium-ion batteries. The material enables a mixed-ion intercalation mechanism, resulting…