相关论文: Diffusion and desorption of SiH3 on hydrogenated H…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
In the paper, the processes occurring during low-temperature growth of non-hydrogenated amorphous Si and polycrystalline Si films on multilayer Si$_3$N$_4$/SiO$_2$/c-Si substrates from molecular beams under conditions of ultrahigh vacuum…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
Phosphorus diffusion on a Si(100) surface was studied using scanning tunneling microscopy (STM) at temperatures of 77 and 300 K. The phosphorus source utilized was the PBr$_3$ molecule, which fully dissociates on the surface at 77 K. We…
In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+,…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
Si deposition on H terminated Si(100)-2x1 and 3x1 surfaces at temperatures 300-530 K is studied by scanning tunneling microscopy. Hydrogen apparently hinders Si adatom diffusion and enhances surface roughening. The post-growth annealing…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
In this work, we studied the adsorption behavior of deposited Si atoms along with their diffusion and other dynamic processes on a Pb monolayer-covered Si(111) surface from 125-230 K using a variable-temperature scanning tunneling…
Electron stimulated desorption of cyclopentene from the Si(100)-2x1 surface is studied experimentally with cryogenic UHV STM and theoretically with transport, electronic structure, and dynamical calculations. Unexpectedly for a saturated…
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
Using the plane wave pseudopotential method within the density functional theory with the generalized gradient approximation for exchange and correlation potential, we have calculated adsorption energies (Ead), diffusion barriers and the…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
The thermal growth of silicon oxide films on Si in dry O2 is modelled as a dynamical system, assuming that it is basically a diffusion-reaction phenomenon. Relevant findings of the last decade are incorporated, as structure and composition…
The homoepitaxial growth of Si on Si(100) covered by a resist mask is a necessary technological step for the fabrication of donor-based quantum devices with scanning tunneling microscope lithography. In the present work, the chlorine…
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom during the desorption process. The…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
In this article, the results of investigation of processes occurring during the molecular-beam deposition of germanium layers on Si$_3$N$_4$ dielectric substrates within a wide range of the Ge film growth temperatures (30 to 600{\deg}C) are…