Related papers: Atomic defects of the hydrogen-terminated Silicon(…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
Spin-active defects in silicon carbide (SiC) are promising quantum light sources for realizing scalable quantum technologies. In different applications, these photoluminescent defects are often placed in a nanostructured host or close to…
We present self-consistent ab-initio total-energy and electronic-structure calculations on stoichiometric and non-stoichiometric TiO2 (110) surfaces. Scanning tunneling microscopy (STM) topographs are simulated by calculating the local…
An investigation of the early stage formation of graphene on the C-face of 6H-SiC is presented. We show that the sublimation of few atomic layers of Si out of the SiC substrate is not homogeneous. In good agreement with the results of…
The universal building block which is an essential part of all atomic structures on (1 1 0) silicon and germanium surfaces and their vicinals is proposed from first-principles calculations and a comparison of results with available…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…
The problem addressed here can be concisely formulated as follows: given a stable surface orientation with a known reconstruction and given a direction in the plane of this surface, find the atomic structure of the steps oriented along that…
The Si(111) - 7 x 7 surface is one of the most interesting semiconductor surfaces because of its complex reconstruction and fascinating electronic properties. While it is known that the Si - 7 x 7 is a conducting surface, the exact surface…
Silicon (Si) is one of the most abundant elements on Earth, and it is the most important and widely used semiconductor, constituting the basis of modern electronic devices. Despite extensive study, some properties of Si remain elusive. For…
A clean Si(001) surface thermally purified in an ultrahigh vacuum molecular-beam epitaxy chamber has been investigated by means of scanning tunneling microscopy. The morphological peculiarities of the Si(001) surface have been explored in…
Si(100) surfaces were prepared by wet-chemical etching followed by 0.3-1.5keV Ar ion sputtering, either at elevated or room temperature. After a brief anneal under ultrahigh vacuum conditions, the resulting surfaces were examined by…
By means of ab initio molecular dynamics and band structure calculations, as well as using calculated STM images, we have singled out one structural model for the (3x2) reconstruction of the Si-terminated (001) surface of cubic SiC, amongst…
Silicon dioxide is a suitable material to encapsulate proteins at room temperature so that they can be analysed at the atomic level using laser-assisted atom probe tomography (La-APT). To achieve this goal, in this study we show that UV and…
Scanning transmission electron microscopy (STEM) is the most widespread adopted tool for atomic scale characterization of two-dimensional (2D) materials. Many 2D materials remain susceptible to electron beam damage, despite the standardized…
Drawing on their atomically thin structure, two-dimensional (2D) materials present a groundbreaking avenue for the precision fabrication and systematic manipulation of quantum defects. Through a method grounded in site-symmetry principles,…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
The HASPIDE (Hydrogenated Amorphous Silicon PIxels DEtectors) project aims at the development of thin hydrogenated amorphous silicon (a-Si:H) detectors on flexible substrates (mostly Polyimide) for beam monitoring, neutron detection and…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…