Related papers: Design principles for amorphous solid-state electr…
All-solid-state Li-ion batteries promise safer electrochemical energy storage with larger volumetric and gravimetric energy densities. A major concern is the limited electrochemical stability of solid electrolytes and related detrimental…
We describe the geometry of the R x SO(3) x SO(6) x U(1) invariant half-BPS M-theory configurations considered in LLM in terms of their electrostatic variables. We discuss both regular configurations, such as AdS_4 x S^7 and AdS_7 x S^4…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
Liquid metal batteries are possible candidates for large scale energy storage offering a possible breakthrough of intermittent wind and solar energy exploitations. The major concern over their practical implementation is the operation at…
Amorphous organic semiconductors based on small molecules and polymers are used in many applications, most prominently organic light emitting diodes (OLEDs) and organic solar cells. Impurities and charge traps are omnipresent in most…
We have investigated the ground state structures of neutral and charged XH$_{4}$(X=C, Si, Ge, Sn and Pb) molecules using the first-principles electronic structure methods. The structure of positively charged molecules for X = Si, Ge, Sn and…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Despite ongoing efforts aimed at increasing energy density in all-solid-state-batteries, the optimal composite cathode morphology, which requires minimal volume change, small void development, and good interfacial contact, remains a…
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To…
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…
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…
Advanced battery management systems rely on mathematical models to guarantee optimal functioning of Lithium-ion batteries. The Pseudo-Two Dimensional (P2D) model is a very detailed electrochemical model suitable for simulations. On the…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Lithium--sulfur (Li/S) batteries are regarded as one of the most promising energy storage devices beyond lithium-ion batteries because of their high energy density of 2600 Wh/kg and an affordable cost of sulfur. Meanwhile, some challenges…
By means of theoretical modeling and experimental synthesis and characterization, we investigate the structural properties of amorphous Zr-Si-C. Two chemical compositions are selected, Zr0.31Si0.29C0.40 and Zr0.60Si0.33C0.07. The amorphous…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
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…
In today's modeling and analysis of electrochemical cycling of Li- and Na-ion batteries, an assumption is often made regarding the interphase that forms between the active material and liquid electrolyte at low potentials, the so-called…