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Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific energies and poor cycling performance of current Na-ion…
In this work, we provide a detailed analysis of phosphorene performance as n-type and p-type active materials. The study is based on first principles calculation of phosphorene electronic structure, and resulting electron and hole…
Solid-state batteries are one of the most recent iterations of electrochemical energy storage, and the technology can potentially provide safer and more-energy-dense batteries. The metal closo- and nido-(carba)borates show promise as…
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…
Thick Li-ion battery electrodes with high ion transport rates could enable batteries that cost less and that have higher gravimetric and volumetric energy density, because they require fewer inactive cell-components. Finding ways to…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
Photonic cavities are valued in current research owing to the multitude of linear and nonlinear effects arising from densely confined light. Cavity designs consisting of low loss dielectric materials can achieve significant light…
Using an ab initio evolutionary algorithm combined with first-principles calculations, two metastable NaMnO$_2$ polymorphs, $I4_1/amd$ and Cmcm, are identified as promising cathode materials for sodium-ion batteries. Both phases exhibit…
The growing demand for efficient energy storage has driven the search for advanced anode materials for lithium- and sodium-ion batteries (LIBs and SIBs). In this context, we report the application of HOP-graphene (a 5-6-8-membered 2D carbon…
We describe Na0.67Mn0.625Fe0.25Co0.125O2 (NMFCO), a P2-type sodium-ion battery cathode. Our composition, with significantly less Co than in an earlier study, shows discharge capacity close to 190 mAhg-1 and specific energy density exceeding…
Two-dimensional (2D) materials can have an excellent capability to handle high rates of charge in ion batteries since metal ions need not diffuse in a 3D lattice structure. However graphene, which is the most important 2D material, is known…
Using density functional theory simulations, this study introduces Petal-Graphyne (PLG), a novel multi-ring metallic structure composed of 4-, 8-, 10-, and 16-membered rings. Its structural, electronic, and lithium/sodium storage properties…
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…
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…
In search of the potential cathode materials for sodium-ion batteries and to understand the diffusion kinetics, we report the detailed analysis of electrochemical investigation of honeycomb structured Na$_{2}$Ni$_{2}$TeO$_{6}$ material…
Developing applicable two-dimensional (2D) electrode materials with high performance, especially with high ion storage capacity, has become an ever more obsessive quest in recent years. Based on first-principles calculations, we report that…
Silicon anodes offer high energy densities for next-generation lithium-ion batteries; however, their application is limited by severe volume expansion during cycling. Making silicon porous or nanostructured mitigates this expansion but…
Na, K and Ca-ion battery electrode materials with appropriate electrochemical properties are desirable candidates for replacing lithium-ion batteries (LIBs) because of their natural richness and low cost. Recently, MoO2 has been reported as…
Large unit cell copper-chalcogenide based minerals with high crystalline anharmonicity have a potential for thermoelectric applications owing to their inherent poor lattice thermal conductivity. Here, the softening of copper-selenium…
Identifying applicable anode materials is a significant task for Li- and Na-ion battery (LIB and NIB) technologies. We propose the GaN monolayer (2D GaN) can be a good anode candidate. The GaN monolayer manifests stable Li/Na adsorption and…