Related papers: Structure and photo-induced volume changes of obli…
Tight-binding molecular dynamics simulations of photo-excitations in small Se clusters (isolated Se$_8$ ring and helical Se chain) and glassy Se networks (containing 162 atoms) were carried out in order to analyse the photo induced…
Two different preparation methods (liquid-quenching and evaporation) of chalcogenide glasses have been investigated by molecular dynamics simulations. Our particular aim was to determine how the structural changes occur due to the different…
Much progress has been made over a long period, spanning more than a century, in understanding the atomic arrangement on various length scales of noncrystalline chalcogens and their transitions upon certain external stimuli. However, it is…
Indium selenide is a phase-change chalcogenide whose polymorphism enables a variety of physical properties to be tuned. Here we directly quantify the evolution of the surface work function across the amorphous-to-crystalline transition in…
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous (a-)As$_2$S$_3$. The models range from one containing defects that are both chemical (homopolar…
Organisms in nature can alter the short-range order of an amorphous precursor phase, thereby controlling the resulting crystalline structure. This phenomenon inspired an investigation of the effect of modifying the short-range order within…
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 continuous development of synchrotron-based experimental techniques in the X-ray range provides new possibilities to probe the structure and the dynamics of bulk materials down to inter-atomic distances. However, the interaction of…
Selenium is experiencing renewed interest as a elemental semiconductor for a range of optoelectronic and energy applications due to its irresistibly simple composition and favorable wide bandgap. However, its high volatility and low…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
Hydrogenated amorphous silicon alloy films are generally deposited by radio frequency plasma enhanced chemical vapor deposition (RF PECVD) technique on various types of substrates. Generally it is assumed that film quality remains unchanged…
A structural study is presented of ab-initio molecular dynamics simulations of Ge-As-Se calcogenide glasses performed at the same mean coordination number but differing stoichiometry ranging between Se rich and Se poor glasses. Starting…
In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…
Transport measurements made on films of thallium-oxide (n-type semiconductor) are presented and discussed. The focus in this work is on the strongly-localized regime where charge transport is by variable-range-hopping. It is demonstrated…
We study a dense colloidal suspension confined between two quasiparallel glass plates as a model system for a supercooled liquid in confined geometries. We directly observe the three-dimensional Brownian motion of the colloidal particles…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
Inspired by nature, we investigate the short-range order effect on the physical properties of amorphous materials. Amorphous Al2O3 thin films exhibit a higher proportion of their 4-coordinated Al sites close to the surface, causing…
Using a combination of quantum and classical computational approaches, we model the electronic structure in amorphous silicon in order gain understanding of the microscopic atomic configurations responsible for light induced degradation of…
In situ electrochemical cells were assembled with an amorphous germanium (a-Ge) film as working electrode and sodium foil as reference and counter electrode. The stresses generated in a-Ge electrodes due to electrochemical reaction with…
Pressure induced structural modifications in vitreous Ge$_{x}$Se$_{100-x}$ (where 10 $\leq$ x $\leq$ 25)are investigated using X-ray absorption spectroscopy (XAS) along with supplementary X-ray diffraction (XRD) experiments and ab initio…