相关论文: Ionic Transport in Potential Coating Materials for…
The ability of semipermeable membranes to selectively impede the transport of undesirable solutes is key to many applications. Yet, obtaining a systematic understanding of how membrane structure affects selectivity remains elusive due to…
The development of silicon anodes to replace conventional graphite in efforts to increase energy densities of lithium-ion batteries has been largely impeded by poor interfacial stability against liquid electrolytes. Here, stable operation…
A novel approach is presented to efficiently include transport effects in thin active material coating layers of all-solid-state batteries using a dimensionally reduced formulation embedded into a three-dimensionally resolved coupled…
A model for highly non-linear transport in heterogeneous media consisting of anisotropic particles with a preferred orientation is proposed and applied to the current transport in weakly textured magnesium diboride, MgB2. It essentially…
In rechargeable batteries, electron transport properties of inorganics in the solid-electrolyte interphase (SEI) critically determine the safety, lifespan and capacity loss of batteries. However, the electron transport properties of…
Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The Magnesium group of international experts contributing to IEA Task 32 Hydrogen Based Energy Storage recently published two review papers…
Spin gapless semiconductors are interesting novel class of materials by embracing both magnetism and semiconducting. Its potential application in future spintronics requires realization in thin film form. In this letter, we report a…
Two-dimensional (2D) van der Waals semiconductors represent the thinnest, air stable semiconducting materials known. Their unique optical, electronic and mechanical properties hold great potential for harnessing them as key components in…
Aluminum scandium nitride (AlScN) is a promising barrier material for gallium nitride (GaN)-based transistors for the next generation of radio-frequency electronic devices. In this work, we examine the transport properties of two…
In this work we report on the role of ion transport for the dynamic behavior of a double barrier quantum mechanical Al/Al$_2$O$_3$/Nb$_{\text{x}}$O$_{\text{y}}$/Au memristive device based on numerical simulations in conjunction with…
Combining high-throughput first-principles calculations and experimental measurements, we have identified a novel family of fast lithium-ion chalcogenide conductors in Li$_2$BMQ$_4$ (2114, B = Ca, Sr and Ba; M = Si, Ge and Sn; Q = O, S and…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Transition metal dichalcogenides have recently emerged as promising two-dimensional materials with intriguing electronic properties. Existing calculations of intrinsic phonon-limited electronic transport so far have concentrated on the…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
The quest for safe high-energy batteries with "5V-class" cathodes and lithium metal anodes drives research into solid electrolytes. However, reasons for the large charge transfer resistances -- the major bottleneck of all-solid-state…
Co-intercalation is a potential approach to influence the voltage and mobility with which cations insert in electrodes for energy storage devices. Combining a robust thermodynamic model with first-principles calculations, we present a…
Ionic transport within charged nanopores is commonly represented by resistor-capacitor transmission line circuits, where charging electrical double layers are modeled as capacitors, and the resistance to ionic current is modeled as…
Short nanopores have various applications in biosensing, desalination, and energy conversion. Here, the modulation of charged exterior surfaces on ionic transport is investigated through simulations with sub-200 nm long nanopores under…
Two-dimensional electron systems (2DESs) confined to the surface of narrowband semiconductors have attracted great interest since they can easily integrate with superconductivity (or ferromagnetism) enabling new possibilities in hybrid…
The world is at the cusp of a new era where pivotal importance is being attached to the development of sustainable and high-performance energy storage systems. Potassium-ion batteries are deemed not only as cheap battery candidates, but…