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Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis, electron emission, and superconductivity.…
Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain biodegradable and mechanically stable biopolymer pectin. We simulate a highly…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
Precise determination of the solid-state microstructure of semiconducting polymers is of paramount importance for the further development of these materials in various organic electronic technologies. Yet, prior characterization of the…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
Transparent Conductors (TCs) exhibit optical transparency and electron conductivity, and are essential for many opto-electronic and photo-voltaic devices. The most common TCs are electron-doped oxides, which have few limitations when…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
Ionic Liquids (ILs) are organic molten salts characterized by the total absence of solvent. They show remarkable properties: low vapor pressure, high ionic conductivity, high chemical, thermal and electrochemical stability. These…
Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable…
In order to make a densely packed assembly of undoped semiconductor nanocrystals conductive, it is usually gated by a room temperature ionic liquid. The ionic liquid enters the pores of the super-crystal assembly under the influence of an…
This paper presents results for systems formed in a solid glassy state after nanocrystallization process above the glass temperature. We analyze electric conductivity and relaxation processes after such treatment under high temperature (HT)…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
Discotic liquid crystals can self-align to form one-dimensional semiconducting wires, many tens of microns long. In this letter, we describe the preparation of semiconducting films where the stacking direction of the disc-like molecules is…
Colossal Ion Conductivity (CIC) is the phenomenon in which large changes in oxygen conductivity are observed when a solid state oxygen electrolyte is placed in a heterolayer super lattice. Several hypotheses have been posed concerning both…
An all solid-state thin film lithium ion battery has been touted the holy grail for energy storage technology ever since the inception of the first one in 1986 by Keiichi Kanehori. Solid-state batteries provide the distinct advantage of…
In this paper we present a computer simulation study of ionic conductivity in solid polymeric electrolytes. The multiphase nature of the material is taken into account. The polymer is represented by a regular lattice whose sites represent…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
Active colloids and liquid crystals are capable of locally converting the macroscopically-supplied energy into directional motion and promise a host of new applications, ranging from drug delivery to cargo transport at the mesoscale. Here…
Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…
Electrically-controlled dynamics of fluids and particles at microscales is a fascinating area of research with applications ranging from microfluidics and sensing to sorting of biomolecules. The driving mechanisms are electric forces acting…