Related papers: Signatures of paracrystallinity in amorphous silic…
In this paper, we study several structural models of amorphous silicon, and discuss structural and electronic features common to all. We note spatial correlations between short bonds, and similar correlations between long bonds. Such…
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…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
Signed networks have been a topic of recent interest in the network control community as they allow studying antagonistic interactions in multi-agent systems. Although dynamical characteristics of signed networks have been well-studied,…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
In $e$-beam evaporated amorphous silicon ($a$-Si), the densities of two-level systems (TLS), $n_{0}$ and $\overline{P}$, determined from specific heat $C$ and internal friction $Q^{-1}$ measurements, respectively, have been shown to vary by…
We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of…
Disordered elemental semiconductors, most notably a-C and a-Si, are ubiquitous in a myriad of different applications. These exploit their unique mechanical and electronic properties. In the past couple of decades, density functional theory…
It is argued that topological disorder in amorphous solids can be described by local strains related to local reference crystals and local rotations. An intuitive localization criterion is formulated from this point of view. The Inverse…
Quasi-crystals are aperiodic structures that present crystallographic properties which are not compatible with that of a single unit cell. Their revolutionary discovery in a metallic alloy, less than three decades ago, has required a full…
Precise determination of the solid-state microstructure of semiconducting polymers is of paramount importance for the further development of these materials in various organic electronic technologies. Yet, prior characterization of the…
Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for disordered materials despite the frequent existence of…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…
The atomic structure of amorphous materials is believed to be well described by the continuous random network model. We present an algorithm for the generation of large, high-quality continuous random networks. The algorithm is a variation…
Amorphous silicon nitride (a-SiN) is a material which has found wide application due to its excellent mechanical and electrical properties. Despite the significant effort devoted in understanding how the microscopic structure influences the…
Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
A definition of structural diversity, adapted from the biodiversity literature, is introduced to provide a general characterization of structures of condensed matter. Using the Favored Local Structure (FLS) lattice model as a testbed, the…