Related papers: Modeling the Initial Stages of Si(100) Thermal Oxi…
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…
Designing metal-semiconductor junctions is essential for optimizing the performance of modern nanoelectronic devices. A widely used material is TiSi$_2$, which combines low electronic resistivity with good endurance. However, its multitude…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…
The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to…
Silicon thin films for coverages ($\theta$) between 0.3 and 3 monolayers have been grown on rutile \ce{TiO2}(110)-(1x1) at room temperature and studied by x-ray and ultra-violet photoelectron spectroscopies, Auger electron spectroscopy, and…
The silicon/silicon dioxide (Si/SiO2) interface plays a crucial role in the performance, cost, and reliability of most modern microelectronic devices, from the basic transistor to flash memory, digital cameras, and solar cells. Today the…
Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO${}_2$ interface has been a challenge. It is well-known that there is a great…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of…
Due to the drastically different intralayer versus interlayer bonding strengths, the mechanical, thermal, and electrical properties of two-dimensional (2D) materials are highly anisotropic between the in-plane and out-of-plane directions.…
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate…
Silicon, despite its abundance and high energy density, remains underexplored as a carbon-free fuel, with limited data available on its combustion characteristics. In this work, the combustion behaviour of silicon particles is examined…
The replacement of SiO2 by so-called high-k oxides is one of the major challenges for the semiconductor industry to date. Based on electronic structure calculations and ab-initio molecular dynamics simulations, we are able to provide a…
Kinetics of silicon dry oxidation are investigated theoretically and experimentally at low temperature in the nanometer range where the limits of the Deal and Grove model becomes critical. Based on a fine control of the oxidation process…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
We present experimental results and theoretical simulations of the adsorption behavior of the metal-organic precursor Co2(CO)8 on SiO2 surfaces after application of two different pre-treatment steps, namely by air plasma cleaning or a…
Oxidation of SiC produces SiO2 while CO is released. A `reoxidation' step at lower temperatures is, however, necessary to produce high-quality SiO2. This step is believed to cleanse the oxide of residual C without further oxidation of the…
Real time electron microscopy observation on morphological changes in gold nano structures deposited on Si (100) surfaces as a function of annealing temperatures has been reported. Two types of interfaces with the substrate silicon were…
The oxidation of the Ni(111) surface is studied experimentally with low energy electron microscopy and theoretically by calculating the electron reflectivity for realistic models of the NiO/Ni(111) surface with an ab-initio scattering…
We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…