Related papers: Pseudo-ternary LiBH4-LiCl-P2S5 system as structura…
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…
Traditional cobalt selenides as active materials in lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) would suffer from drastic volume expansions and large stacking effects, leading to a low cycling stability. In this work, we…
We report measurements of the electrical conductivity of a liquid alkali metal - lithium - at pressures up to 1.8 Mbar and fourfold compression, achieved through shock compression experiments. We find that the results are consistent with 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…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
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…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…
Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…
High-temperature superconductivity has been observed in binary hydrides such as LaH10 at pressures above 150 GPa. Hydrogen cage structures have been identified as a common motif beneficial for high critical temperatures Tc. Efforts are now…
Spinel-type LiNi0.5Mn1.5O4 (LNMO) is one of the most promising 5 V-class cathode materials for Li-ion batteries that can achieve high energy density and low production costs. However, in liquid electrolyte cells, the high voltage causes…
The development of silicon anodes to replace conventional graphite in efforts to increase energy densities of lithium-ion batteries has been largely impeded by poor interfacial stability against liquid electrolytes. Here, stable operation…
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…
Polyhydrides offer intriguing perspectives as high-temperature superconductors. Here we report the high-pressure synthesis of a series of lanthanum-yttrium ternary hydrides: cubic hexahydride $(La,Y)H_{6}$ with a critical temperature…
In recent years there has been a major interest in developing all solid state batteries, for the sake of safety (issues due to toxic and flammable organic liquid electrolytes are well known) as well as of high energy density…
Thermoelectric properties of the layered cobalt oxide system LixCoO2 were investigated in a wide range of Li composition, 0.98 >= x >= 0.35. Single-phase bulk samples of LixCoO2 were successfully obtained through electrochemical…
We present a quantitative analysis of the steady state electronic transport in a resistive switching device. The device is composed of a thin film of Ag$_{2}$S (solid electrolyte) contacted by a Pt nano-contact acting as ion-blocking…
A crucial ingredient in lithium (Li) and sodium (Na)-ion batteries (LIBs and NIBs) is the electrolytes. The use of Li-metal (Na-metal) as anode in liquid electrolyte LIBs (NIBs) is constrained by several issues including thermal runway and…
This study explores the potential of MoS$_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T$^\prime$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries.…
We have systematically studied the structural and physical properties of the superconducting hydrated Lix(H2O)yTaS2. The powder X-ray diffraction patterns suggest that all the samples are single-phase compounds, and the crystal structure is…