Related papers: Diffusion and desorption of SiH3 on hydrogenated H…
An ultradense 2D electron system can be realized by adsorbing PH$_3$ precursor molecules onto an atomically clean Si surface, followed by epitaxial Si overgrowth. By controlling the PH$_3$ coverage the carrier density of such system can…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…
We present an x-ray diffraction study on n-hexane in tubular silicon channels of approximately 10 nm diameter both as a function of the filling fraction f of the channels and as a function of temperature. Upon cooling, confined n-hexane…
We study a system consisting of a particle adsorbed on a carbon nanotube resonator. The particle is allowed to diffuse along the resonator, in order to enable study of e.g. room temperature mass sensing devices. The system is initialized in…
Building on our earlier study, we examine the kinetic barriers to decomposition of alane, AlH$_3$, on the Si(001) surface, using the nudged elastic band (NEB) approach within DFT. We find that the initial decomposition to AlH with two H…
Adsorption of para-hydrogen films on Alkali metals substrates at low temperature is studied theoretically by means of Path Integral Monte Carlo simulations. Realistic potentials are utilized to model the interaction between two…
Thermal electron emission process of a hydrogen impurity is an important topic of fundamental semiconductor physics. Despite of decades-long study, theory is not established yet. Here, we study the process of $\mathrm{H}^{-}$ in silicon,…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
This paper studies the mechanisms of dispersion in the laminar flow through the pore space of a $3$-dimensional porous medium. We focus on pre-asymptotic transport prior to the asymptotic hydrodynamic dispersion regime, in which solute…
The adsorption of particles diffusing in a half-space bounded by the substrate and irreversibly sticking to the substrate upon contacts is investigated. We show that when absorbing particles are planar disks diffusing in the…
Future laser-interferometric gravitational wave detectors (GWDs) will potentially employ test mass mirrors from crystalline silicon and a laser wavelength of $1550\,\rm{nm}$, which corresponds to a photon energy below the silicon bandgap.…
Within the domain of molecular communications, researchers mimic the techniques in nature to come up with alternative communication methods for collaborating nanomachines. This work investigates the channel transfer function for molecular…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
The problem of the diffusion evolution of a pore filled with molecular hydrogen in a spherical granule in a hydrogen medium is solved. The initial position of the pore is displaced relative to the center of the granule. A nonlinear system…
We present a simple model to describe the lowest-subbands surface scattering in locally oxidized silicon nanowires grown in the [110] direction. To this end, we employ an atomistically scaled effective mass model projected from a…
Oxygen migration in silicon corresponds to an apparently simple jump between neighboring bridge sites. Yet, extensive theoretical calculations have so far produced conflicting results and have failed to provide a satisfactory account of the…
The process of liquid silicon infiltration is investigated for channels with radii from $0.25$ to $0.75$ [mm] drilled in compact carbon preforms. The advantage of this setup is that the study of the phenomenon results to be simplified. For…
The phototransport properties of plasma deposited highly crystalline undoped hydrogenated microcrystalline silicon films were studied by measuring the steady state photoconductivity (SSPC) as a function of temperature and light intensity.…