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Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the ($11\bar20$) surface of 4H-SiC. Our results unveil reaction pathways and their…
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We perform a comprehensive analysis of the reactions involving…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
We report on the frictional properties of thin ($\approx \mu m$) poly(dimethylacrylamide) hydrogel films within contacts with spherical silica probes. In order to focus on the contribution to friction of interfacial dissipation, a dedicated…
We have developed a poly(dimethylsiloxane) (PDMS) microfluidic chip to study the directional drying of a colloidal dispersion confined in a channel. Our measurements on a dispersion of silica nanoparticles once again revealed the…
We report measurements of the diffusion rate of isolated ion-implanted $^{8}$Li$^{+}$ within $\sim$120 nm of the surface of oriented single-crystal rutile TiO$_2$ using a radiotracer technique. The $\alpha$-particles from the $^{8}$Li decay…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
The enhancement of Er$^{3+}$-based up-conversion for photovoltaics in multilayer porous silicon photonic structures is considered theoretically and experimentally. Transfer matrix simulations are used to assess the increased photonic…
We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq \mu s$), analysis…
Diffusion within porous media, such as biological tissues, exhibits departures from conventional Fick's laws, which could result in space-fractional diffusion. The paper considers a reaction-diffusion system with two spatial compartments --…
We have studied the dark conductivity of a broad microstructural range of plasma deposited single phase undoped microcrystalline silicon films in a wide temperature range (15 - 450K) to identify the possible transport mechanisms and the…
In this work, we have studied the hydrogen adsorption-desorption properties and storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222) using dispersion-corrected density functional theory and molecular dynamic simulation.…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
The photodesorption efficiencies of the hydroxyl (OH) radical from the water ice surface were measured in the range of 310-700 nm for the first time. Although isolated H$_2$O molecules and OH radicals do not absorb visible photons, the…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
When the sulfur element is hyperdoped into crystalline silicon to a supersaturated density of 1020 cm-3, it can enhance the sub-bandgap light absorption of silicon from 0 to 70%, with the antireflection of surface dome structures. On the…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…