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This study presents a comprehensive first-principles investigation of the optoelectronic and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Structural optimization was performed…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…
Advanced supercapacitors have great potential to transform how we store and utilize energy, leading to more efficient and sustainable energy systems. This study reveals the structural features influencing the interfacial thermal transport…
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…
Lithium-air batteries have been considered as ultimate solutions for the power source of long-range electrified transportation, but state-of-the-art prototypes still suffer from short cycle life, low efficiency and poor power output. Here,…
All-solid-state batteries are expected to enable batteries with high energy density with the use of lithium metal anodes. Although solid electrolytes are believed to be mechanically strong enough to prevent lithium dendrites from…
In recent years, impressive advances in harvesting renewable energy have led to pressing demand for the complimentary energy storage technology. Here, a high coulombic efficiency (~ 99.7%) Al battery is developed using earth-abundant…
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.…
This paper explores the mechanical behaviour of the composite materials used in modern lithium-ion battery electrodes. These contain relatively high modulus active particle inclusions within a two-component matrix of liquid electrolyte…
Polymer electrolytes present a promising solution to the challenges posed by aqueous electrolytes in energy storage systems, offering the flexibility needed for wearable electronics. Despite the increasing interest in polymer…
Metal anodes provide the highest energy density in batteries. However, they still suffer from electrode/electrolyte interface side reactions and dendrite growth, especially under fast-charging conditions. In this paper, we consider a…
The integrated device of a perovskite solar cell with a Li-ion battery is an innovative solution for decentralized energy storage in smart electronic devices. In this study, we examine the stability of Li ions intercalated in a CsPbI$_3$…
Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nano-structures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting…
The aim of this paper is to develop a stability theory and a numerical model for the three density-stratified electrically conductive liquid layers. Using regular perturbation methods to reduce the full 3d problem to the shallow layer…
Supercapacitors are promising electrochemical energy storage devices due to their prominent performance in rapid charging/discharging rates, long cycle life, stability, etc. Experimental measurement and theoretical prediction on charging…
Metastable cation-disordered compounds have greatly expanded the synthesizable compositions of solid-state materials and drawn sharp attention among battery electrochemists. While such a strategy has been very successful in a few well-known…
Filling the large voids in the crystal structure of the skutterudite CoSb$_3$ with rattler atoms $R$ provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric…
Polycrystalline solid-state ionic conductors (PolySSICs) are key energy materials for all-solid-state Li-ion batteries (LIBs). However, achieving room-temperature ionic conductivity comparable to that of liquid electrolytes ($\sigma \sim…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…