相关论文: Quantum Mechanical Comparison between Lithiated an…

In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…

Sodium-titanate \ce{Na2Ti3O7} (NTO) is regarded as a highly promising anode material with a very low voltage for Na-ion batteries and capacitors, but suffered from relatively low specific capacity and poor electron conductivity. Here we…

The precise incorporation of a phosphorus atom into a silicon surface is essential for the fabrication of nanoelectronic devices in which the active area is formed from single impurities. The most accurate approach employs scanning…

We study the effects of charged impurity scattering on the electronic transport properties of <110>-oriented Si nanowires in a gate-all-around geometry, where the impurity potential is screened by the gate, gate oxide and conduction band…

Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…

Developing sustainable battery electrode manufacturing methods is particularly pressing for alloying-type active materials, such as silicon, which often require additional energy-intensive and solvent-based processing to reinforce them with…

The spatial structure of the transition region between an insulator and an electrolyte solution was studied with x-ray scattering.The electron density profile across the n-hexane/silica sol interface (solutions with 5-nm, 7-nm, and 12-nm…

A new transmission-type electron multiplier was fabricated from silicon-on-insulator (SOI) material by integrating an array of one dimensional (1D) silicon nanopillars onto a two dimensional (2D) silicon membrane. Primary electrons are…

In this work, a force field for several ions in water is proposed. In particular, we consider the cations Li$^+$ , Na$^+$ , K$^+$, Mg$^{2+}$, Ca$^{2+}$ and the anions Cl$^-$, and SO$_4^{2-}$ . These ions were selected as they appear in the…

In order to detect the effect of the surface charge discreteness on the properties at the solid-liquid interface, molecular dynamics simulation model taking consideration of the vibration of wall atoms was used to investigate the ion and…

Composite materials achieved by including transition-metal oxides with different structures and morphologies in sulfur are suggested as scalable cathodes for high-energy lithium-sulfur (Li-S) batteries. The composites contain 80 wt.% sulfur…

Silicon has dominated the microelectronics industry for the last 50 years. With its zero nuclear spin isotope (28Si) and low spin orbit coupling, it is believed that silicon can become an excellent host material for an entirely new…

Electrolyte theories enable to describe the structural and dynamical properties of simple electrolytes in solution, such as sodium chloride in water. Using these theories for aqueous solutions of charged nanoparticles is a straightforward…

Laser-induced optical potentials for atoms have led to remarkable advances in precision measurement, quantum information, and towards addressing fundamental questions in condensed matter physics. Here, we describe analogous optical…

The observation that the thermal conductivity of single-crystalline silicon nanowires with diameter on the length scale of 25 nm is lower than that of bulk material by two orders of magnitude has attracted the interest onto silicon as a…

We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled pores. Confinement strongly alters the interactions between…

We investigate the effect of electron-electron interactions on proximity-induced $s$-wave superconductivity in one-dimensional nanowires. We treat the interactions on a self-consistent mean-field level, and find an analytic expression for…

Donors in silicon, conceptually described as hydrogen atom analogues in a semiconductor environment, have become a key ingredient of many "More-than-Moore" proposals such as quantum information processing [1-5] and single-dopant electronics…

From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…

Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both…