Related papers: Mobile Small Polarons Explain Conductivity in Lith…
Computational modeling is vital for the fundamental understanding of processes in Li-ion batteries. However, capturing nanoscopic to mesoscopic phase thermodynamics and kinetics in the solid electrode particles embedded in realistic…
In this study, we address the challenge of electrolyte degradation in all-solid-state humidified Li-$O_2$ batteries, which offer high theoretical energy density and potential cost advantages over conventional lithium-ion batteries.…
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…
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…
Sodium-titanate \ce{Na2Ti3O7} (NTO) is regarded as a highly promising anode material with a very low voltage for Na-ion batteries and capacitors, but suffered from relatively low specific capacity and poor electron conductivity. Here we…
The question whether excess electrons in SrTiO3 form free or trapped carriers is a crucial aspect for the electronic properties of this important material. This fundamental ambiguity prevents a consistent interpretation of the puzzling…
Transparent conducting oxides (TCOs) are essential to many technologies including solar cells and transparent electronics. The search for high performance n- or p-type TCOs has mainly focused on materials offering transport through band…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
Adding porosity to battery electrodes is believed to be universally useful for adding space to accommodate volumetric expansion, electrolyte access to all active materials, helping to mitigate poor C-rate performance for thicker electrodes…
Indium tin oxide (Sn-doped In$_2$O$_{3-\delta}$ or ITO) is an interesting and technologically important transparent conducting oxide. This class of material has been extensively studied for decades, with research efforts focusing on the…
Polarons play a major role in the description of optical, electrical and dielectrical properties of several ferroelectric oxides. The motion of those particles occur by elementary hops among the material lattice sites. In order to compute…
The existing solid electrolytes for lithium ion batteries suffer from low total ionic conductivity, which restricts its usefulness for the lithium-ion battery technology. Among them, the NASICON-based materials, such as…
The interplay between lattice distortions and charge carriers governs the properties of many functional oxides. In alkali-doped LiMgPO4, a significant enhancement in dosimetric response is observed, but its microscopic origin is not…
Transition metal oxides such as \ce{BiVO4} are promising materials as photoelectrodes in solar-to-fuel conversion applications. However, their performance is limited by the low carrier mobility (especially electron mobility) due to the…
Lithium-intercalated layered transition-metal oxides, LixTMO2, brought about a paradigm change in rechargeable batteries in recent decades and show promise for use in memristors, a type of device for future neural computing and on-chip…
We propose fabrication of the fiber-shaped lithium ion batteries assembled by twisting a cathode filament together with an anode filament. The cathode filament is fabricated by depositing a LiFePO4 (LFP)-composite layer onto a steel-filled…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…