Related papers: Reduced O diffusion through Be doped Pt electrodes
The presence of 2D electron gases at surfaces or interfaces in oxide thin films remains a hot topic in condensed matter physics. In particular, BaBiO3 appears as a very interesting system as it was theoretically proposed that its (001)…
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…
Microscopy of polymer electrolyte membranes that have undergone operation under fuel cell conditions, have revealed a well defined band of platinum in the membrane. Here, we propose a physics based model that captures the mechanism of…
Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and diffusion energy barriers of oxygen atoms. For the on-surface adsorption of oxygen atoms…
Binding energies (BEs) of adsorbates on interstellar dust grains critically control adsorption, desorption, diffusion, and surface reactivity, and therefore strongly influence astrochemical models of star- and planet-forming regions. While…
Because they may provide ultrathin, high-flux, and energy-efficient membranes for precise ionic and molecular sieving in aqueous solution, GO membranes (partially oxidized, stacked sheets of graphene) have shown great potential in water…
The use of a thin mixed layer consisting of an inert diluent material and a light emitting material between the hole-transport layer and electron-transport layer of organic light-emitting diodes leads to an increase in the external quantum…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
Diffusive transport properties of a quantum Brownian particle moving in a tilted spatially periodic potential and strongly interacting with a thermostat are explored. Apart from the average stationary velocity, we foremost investigate the…
Understanding oxygen diffusion along grain boundaries (GBs) is critical for controlling ionic conductivity in oxide ceramics. GBs are typically thought to enhance ionic transport due to structural disorder and increased free volume. In this…
Using first-principles modelling based on density functional theory we show that oxides implanted with transition metal can act as support for Au single atoms, which are stable against agglomeration. In our previous work we have shown that…
Multi-crystalline silicon is widely used for producing low-cost and high-efficiency solar cells. During crystal growth and device fabrication, silicon solar cells contain grain boundaries (GBs) which are preferential segregation sites for…
Annealing of Bi,Pb-2223/Ag composites in (O2+N2) atmosphere at 820-780C is believed to reduce the number of the accompanying phases, to make contacts between crystallites closer and to increase the critical current. The goals of this study…
The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first principles calculations, we show that driving PbTe…
Oxygen is widely used to tune the performance of chalcogenide phase-change materials in the usage of phase-Change random access memory (PCRAM) which is considered as the most promising next-generation non-volatile memory. However, the…
Among ultrawide bandgap semiconductors, beta-Ga2O3 is particularly promising for high power and frequency applications. For devices, n-type concentrations above 10^19 cm^-3 are required. Ge is a promising alternative n-type dopant with an…
The influence of high-Z dopant (Bromine) in low-Z foam (polystyrene) target on laser-driven fast electron propagation is studied by the 3D hybrid particle-in-cell (PIC)/fluid code HEETS.It is found that the fast electrons are better…
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…
The possibility of electron beam guiding is theoretically explored on the surface of a topological insulator through the proximity interaction with a magnetic material. The electronic band modification induced by the exchange coupling at…
Ab initio calculations predict that Be is a shallow acceptor in GaN. Its thermal ionization energy is 0.06 eV in wurtzite GaN; the level is valence resonant in the zincblende phase. Be incorporation is severely limited by the formation of…