Related papers: Computational generation of voids in $a$-Si and $a…
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…
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…
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…
The paper presents an $ab$ $initio$ study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon. By using large $a$-Si models, obtained from classical molecular-dynamics simulations, with a realistic…
We present a computational study of small-angle X-ray scattering (SAXS) in amorphous silicon ($a$-Si) with particular emphasis on the morphology and microstructure of voids. The relationship between the scattering intensity in SAXS and the…
We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
The newly developed "void expansion method" allows for an efficient generation of porous packings of spherical particles over a wide range of volume fractions using the discrete element method. Particles are randomly placed under addition…
This paper aims to investigate the influence of inhomogeneous radiation in void formation. Since the process of void formation is non-linear, a fully relativistic model, which simulates the evolution of voids from the moment of the last…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
We investigate the basic properties of voids from high resolution, cosmological N-body simulations of {\Lambda}-dominated cold dark matter ({\Lambda}CDM) models, in order to compare with the analytical model of Sheth and van de Weygaert…
We introduce a simple model for the formation of voids. In this model the underdensity of galaxies in voids is the product of two factors. The first arises from a gravitational expansion of the negative density perturbation. The second is…
Our goal is to see how density waves of different scale combine to form voids between galaxy systems of various scale. We perform numerical simulations of structure formation in cubes of size 100 and 256 Mpc/h, with resolutions 256^3 and…
We present a comprehensive study of voids formation, nucleation and growth in a prototype model of binary alloys subjected to irradiation by using a combined approach based on phase field and rate theories. It is shown that voids formation…
Hydrogenated amorphous silicon (a-Si:H) has had a long standing role as a passivating dielectric for c-Si, often utilized in the early development of ICs and more recently for Si solar cells. Although it has been studied for more than 60…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
We study in detail by means of ab-initio pseudopotential calculations the electronic structure of five-fold coordinated (T_5) defects in a-Si and a-Si:H, also during their formation and their evolution upon hydrogenation. The atom-projected…