Related papers: Curvature Effects on Optical Response of Si nanocr…
The structural, electronic and optical properties of Si nanocrystals of different size and shape, passivated with hydrogens, OH groups, or embedded in a SiO2 matrix are studied. The comparison between the embedded and free, suspended…
The Si/SiO$_2$ interface is populated by isolated trap states which modify its electronic properties. These traps are of critical interest for the development of semiconductor-based quantum sensors and computers, as well as nanoelectronic…
We have constructed microscopic, structurally-relaxed atomistic models of Si/SiO$_2$ superlattices. The structural distortion and oxidation-state characteristics of the interface Si atoms are examined in detail. The role played by the…
The case study of a 32-atoms Si nanocrystallite (NC) embedded in a SiO2 matrix, both crystalline and amorphous, or free-standing with different conditions of passivation and strain is analyzed through ab-initio approaches. The Si32/SiO2…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…
We compare, through first-principles pseudopotential calculations, the structural, electronic and optical properties of different size silicon nanoclusters embedded in a SiO2 crystalline or amorphous matrix, with that of free-standing,…
We look at the relationship between the preparation method of Si and Ge nanostructures (NSs) and the structural, electronic, and optical properties in terms of quantum confinement (QC). QC in NSs causes a blue shift of the gap energy with…
Kinetic 3D lattice Monte Carlo studies are presented on Si nanocrystal (NC) formation by phase separation in 1 keV Si implanted thin SiO2 films. The simulation start from Si depth profiles calculated using the dynamic, high-fluence binary…
The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form…
In most of the realistic ab initio and model calculations which have appeared on the emission of light from Si nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate…
We investigate the electronic properties of semi-metallic (12,0) carbon nanotubes in the presence of a variety of mono-, di- and hexa-vacancy defects, by using first principle DFT combined with non-equilibrium Green's function technique. We…
Band alignment effects of anatase and rutile nanocrystals in TiO$_2$ powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While size effects and types of possible alignments have been…
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…
Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized…
Density functional theory calculations for the electronic structures of the 4H-SiC(0001)/SiO$_2$ interface with atomic-scale steps are carried out to investigate the effect of NO annealing. The characteristic behavior of the conduction band…
In recent years many experiments have demonstrated the possibility to achieve efficient photoluminescence from Si/SiO2 nanocrystals. While it is widely known that only a minor portions of the nanocrystals in the samples contribute to the…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
The formation of gaseous, spherical cap-shaped domains (so-called "surface nanobubbles") at the solid-liquid interface is a topic of fundamental interest due to the possible effects of nanobubbles on surface cleaning, wetting, and nanoscale…
We propose the atomic structures of the 4H-SiC/SiO$_2$ interface for the $a$, $m$, C, and Si faces after NO annealing. Our proposed structures preferentially form at the topmost layers of the SiC side of the interface, which agrees with the…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…