Related papers: Progress, challenges and perspectives of computati…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
Nanopores made with low dimensional semiconducting materials, such as carbon nanotubes and graphene slit pores, are used in supercapacitors. In theories and simulations of their operation, it is often assumed that such pores screen ion-ion…
A high-performance p-type transparent conductor (TC) does not yet exist, but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices.…
Numerical simulations on non-woven-fibrous, porous structures were performed to determine material design space for energy storage device (battery and ultracapacitor) separators.
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
This review examined the current advancements in data-driven methods for analyzing flow and transport in porous media, which has various applications in energy, chemical engineering, environmental science, and beyond. Although there has…
Sodium-ion batteries have garnered significant attention as a potentially low-cost alternative to lithium-ion batteries, which have experienced supply shortages and pricing volatility of key minerals. Here we assess their techno-economic…
Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and electric vehicles. However, their discovery is extremely…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
Solid electrolytes with fast ion transport are one of the key challenges for solid state lithium metal batteries. To improve ion conductivity, chemical doping has been the most effective strategy, and atomistic simulation with…
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…
The upcoming flexible ultra-thin glass for foldable displays has attracted widespread attention as an alternative to rigid electronic smartphones. However, the detailed compositional effect of the chemical strengthening of the glass is not…
Nonaqueous aluminum-ion batteries are an interesting emerging energy storage technology, offering a plethora of advantages over existing grid energy storage solutions. Carbonaceous and graphitic materials are an appealing cathode material…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
The dynamics of supercooled liquid and glassy systems are usually studied within the Lagrangian representation, in which the positions and velocities of distinguishable interacting particles are followed. Within this representation,…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
Engineering new glass compositions have experienced a sturdy tendency to move forward from (educated) trial-and-error to data- and simulation-driven strategies. In this work, we developed a computer program that combines data-driven…
The development of next-generation electrochemical energy storage requires devices that combine the high energy density of batteries with the power capability and long cycle life of supercapacitors. However, the interfacial phenomena…
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from…