Related papers: Pseudo-ternary LiBH4-LiCl-P2S5 system as structura…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
A solid electrolyte having the ionic conductivity comparable to that of conventional liquid electrolyte can be used in All Solid State Batteries (ASSB's). The series Li6.75+xLa3-xSrxZr1.75Ta0.25O12 (x = 0 to 0.20) was synthesized to improve…
Combining first-principles density functional method and crystal structure prediction techniques, we report a series of hexagonal two-dimensional (2D) transition metal borides (TMBs) including Sc2B2, Ti2B2, V2B2, Cr2B2, Y2B2, Zr2B2, and…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
We report here synthesis, structural, DC magnetization, and transport studies of new BiS2 based layered LaO0.5F0.5BiS2 superconductor [1]. The sample was synthesized by conventional solid state route via vacuum encapsulation technique at…
Several active areas of research in novel energy storage technologies, including three-dimensional solid state batteries and passivation coatings for reactive battery electrode components, require conformal solid state electrolytes. We…
Recently, the superconducting transition temperature Tc = 287 K has been experimentally obtained in the material composed of carbon, sulfur, and hydrogen under the high pressure of 267 GPa. The material structure is unknown yet, where the…
Volume expansion and elastic softening of Sn anode on lithiation result in mechanical degradation and pulverization of Sn, affecting the overall performance of Li-Sn batteries. It can however be overcome by using exotic high pressure…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
Hybrid materials, which combine inorganic and molecular components, often exhibit structural flexibility that enables unusual functional responses. Among them, Prussian blue analogues (PBAs) are a promising class for post-lithium battery…
Electrical transport in polycrystalline and single-crystalline (LaS)1+d(NbS2) misfit-layered compounds was measured. Polycrystalline samples were synthesized using S raw materials of different purities (2N or 6N), and single-crystalline…
We present theoretical and experimental studies of superconductivity and low temperature structural phase boundaries in lithium. We mapped the structural phase diagram of 6Li and 7Li under hydrostatic conditions between 5 top 55GPa and…
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…
Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can…
All-solid-state batteries hold great promise for electric vehicle applications due to their enhanced safety and higher energy density. However, further performance optimization requires a deeper understanding of their degradation…
Dendrite formation during electrodeposition while charging lithium metal batteries compromises their safety. While high shear modulus solid-ion conductors (SICs) have been prioritized to resolve pressure-driven instabilities that lead to…
In the pursuit of urgently-needed, energy dense solid-state batteries for electric vehicle and portable electronics applications, halide solid electrolytes offer a promising path forward with exceptional compatibility against high-voltage…