相关论文: Temperature-induced nanostructural evolution of hy…

This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…

We present a computational study of the void-induced microstructure in amorphous silicon ($\it a$-Si) by generating ultra-large models of $\it a$-Si with a void-volume fraction of 0.3$\%$, as observed in small-angle x-ray scattering (SAXS)…

The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…

We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…

Use of amorphous silicon ($a$-Si) and hydrogenated amorphous silicon ($a$-Si:H) in photovoltaics has been limited by light-induced degradation (the Staebler-Wronski effect) and low hole mobilities, and voids have been implicated in both…

Si nanopillars of less than 50 nm diameter have been irradiated in a helium ion microscope with a focused Ne$^+$ beam. The morphological changes due to ion beam irradiation at room temperature and elevated temperatures have been studied…

Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…

Using empirical potential molecular dynamics we compute dynamical matrix eigenvalues and eigenvectors for a 4096 atom model of amorphous silicon and a set of models with voids of different size based on it. This information is then employed…

This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

Real time electron microscopy observation on morphological changes in gold nano structures deposited on Si (100) surfaces as a function of annealing temperatures has been reported. Two types of interfaces with the substrate silicon were…

We report an in situ transmission electron microscopy observation of an indium droplet flowing on a silicon nitride membrane with a coating layer of hydrogenated amorphous silicon (a-Si:H), with the production of in-plane c-Si nanowire in…

The thermal transport properties of porous silicon and nano-hybrid "porous silicon/water" systems are presented here. The thermal conductivity was evaluated with equilibrium molecular dynamics technique for porous systems made of spherical…

Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…

Molecular dynamics simulations on a three dimensional defective Lennard-Jones solid containing a void are performed in order to investigate detailed properties of hot spot generation. In addition to the temperature, I monitor the number of…

Vanadium silicide (V$_3$Si) is a promising superconductor for integration with silicon-based electronics, however the interfacial growth kinetics have a strong influence on the resulting superconducting properties and are not yet fully…

We investigated the effect of dissolved hydrogen on the microstructure evolution of nanocrystalline silicon. Through molecular dynamics simulations we characterize the local and overall structural features of several hydrogenated samples by…

Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…

Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with large aspect ratio. The effect of electron confinement in…

We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…