Related papers: Reconstructions and Dynamics of $\beta$-Lithium Th…
Electrochemical degradation of solid electrolytes is a major roadblock in the development of solid-state batteries, and the formed solid-solid interphase (SSI) plays a key role in the performance of solid-state batteries. In this study, by…
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…
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.…
Van der Waals In$_2$Se$_3$ has garnered significant attention due to its unique properties and wide applications associated with its rich polymorphs and polymorphic phase transitions. Despite extensive studies, the vast complex polymorphic…
The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
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…
The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transport properties at the atomic scale remain incompletely…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…
We present a detailed first-principles analysis of the (001) surface of methylammonium lead triiodide (MAPbI3). With density-functional theory we investigate the atomic and electronic structure of the tetragonal (I4cm) phase of MAPbI3. We…
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the…
Lithium-sulfur (Li-S) batteries offer substantial theoretical energy density gains over Li-ion bat-teries, a crucial factor for transportation electrification. In addition, sulfur is an earth-abundant, inexpensive material obtainable from…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
The solid electrolyte interphase (SEI) is regarded as the most complex but the least understood constituent in secondary batteries using liquid and solid electrolytes. The nanostructures of SEIs were recently reported to be equally…
Layered LiMO2 (M = Ni, Co, Mn, and Al mixture) cathode materials used for Li-ion batteries are reputed to be highly reactive through their surface, where the chemistry changes rapidly when exposed to ambient air. However, conventional…
Understanding the nature of surface states and their exchange gaps in magnetic topological insulator MnBi$_2$Te$_4$ (MBT) thin films is crucial for achieving robust topological Chern and Axion insulating phases where the Quantum Anomalous…
There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…
Van der Waals (vdW) heterostructures have attracted intense interest worldwide as they offer several routes to design materials with novel features and wide-ranging applications. Unfortunately, at present, vdW heterostructures are…
Nickel-based layered oxides offer an attractive platform for the development of energy-dense cobalt-free cathodes for lithium-ion batteries but suffer from degradation via oxygen gas release during electrochemical cycling. While such…
We have investigated the surface of lithium metal using x-ray photoemission spectroscopy and optical spectroscopic ellipsometry. Even if we prepare the surface of lithium metal rigorously by chemical cleaning and mechanical polishing inside…