Related papers: Li+/H+ exchange in solid-state oxide Li-ion conduc…
We have developed a technique to tune the carrier density in graphene using a lithium-ion-based solid electrolyte. We demonstrate that the solid electrolyte can be used as both a substrate to support graphene and a back gate.It can induce a…
Polymer electrolytes incorporating Li$_{10}$GeP$_{2}$S$_{12}$ (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though the governing mechanisms remain unclear. We combine…
Li$_2$ZrCl$_6$ (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability, and high ionic conductivity. We computationally investigate the role of cation disorder in LZC and its effect on Li-ion transport by…
The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…
The development of multifunctional solid-state materials is key to advancing lithium-ion batteries with enhanced safety and simplified architectures. Here, we report a scalable, highly efficient (near $100\%$), solvent-free mechanochemical…
Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…
Graphene/silicon heterostructures have attracted tremendous interest as a new platform for diverse electronic and photonic devices such as barristors, solar cells, optical modulators, and chemical sensors. The studies to date largely focus…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
The reliability and safety of lithium-ion batteries can be affected by overheating issues. Phase change materials like paraffin due to their large heat capacities are among the best solutions for the thermal management of batteries. In this…
The low-temperature electronic and magnetic properties of NH$_4$V$_2$O$_5$, an isoelectronic analog of the spin-ladder compound $\alpha'$-NaV$_2$O$_5$, are investigated using DFT+$U$ calculations. Two charge-ordering patterns - zigzag and…
Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…
Commercially used carbonate-based electrolytes in lithium-ion batteries are susceptible to many challenges, including flammability, volatility, and lower thermal stability. Solvated ionic liquids of LiTFSI salt (lithium…
Ionic liquid (IL) gating has emerged as a powerful tool to control the structural, electronic, optical, and magnetic properties of materials by driving ion motion at solid interfaces. In magneto-ionic systems, electric fields are used to…
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…
Solid-state electrolytes with argyrodite structures, such as $\mathrm{Li_6PS_5Cl}$, have attracted considerable attention due to their superior safety compared to liquid electrolytes and higher ionic conductivity than other solid…
Lithium-ion batteries (LIBs) are ubiquitous in everyday applications. However, Lithium (Li) is a limited resource on the planet and is therefore not sustainable. As an alternative to lithium, earth-abundant and cheaper multivalent metals…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is…
In this work we address Li-ion diffusion in thio-LISICON materials and in their oxide counterparts, exploring both the orthorhombic and tetragonal phases of Li10GeP2S12(LGPS) and Li10GeP2O12(LGPO) through extended Car-Parrinello molecular…