A5072753935- Silicon and Solar Cell Technologies
- Laser Material Processing Techniques
- Ion-surface interactions and analysis
- Perovskite Materials and Applications
- Semiconductor materials and devices
- Additive Manufacturing Materials and Processes
- Thin-Film Transistor Technologies
- Solidification and crystal growth phenomena
- Silicon Carbide Semiconductor Technologies
- Semiconductor materials and interfaces
- Quantum Dots Synthesis And Properties
- Solid-state spectroscopy and crystallography
- Spectroscopy and Quantum Chemical Studies
- Integrated Circuits and Semiconductor Failure Analysis
- Machine Learning in Materials Science
- Silicon Nanostructures and Photoluminescence
- Advanced Photocatalysis Techniques
- Molecular Junctions and Nanostructures
- Laser-induced spectroscopy and plasma
- Electrostatics and Colloid Interactions
- Thermal properties of materials
- TiO2 Photocatalysis and Solar Cells
- Microfluidic and Bio-sensing Technologies
- Chalcogenide Semiconductor Thin Films
- nanoparticles nucleation surface interactions
Institute for Microelectronics and Microsystems
2013-2024
National Research Council
2021-2024
University of Basel
2016-2019
Istituto Nazionale di Fisica Nucleare, Sezione di Catania
2008-2015
National Academies of Sciences, Engineering, and Medicine
2012
University of Catania
2009-2011
The BigDFT project was started in 2005 with the aim of testing advantages using a Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) pseudopotentials. This led to creation code, which employs computational approach optimal features flexibility, performance, and precision results. In particular, employed formalism has enabled implementation an algorithm able tackle DFT calculations large systems, up many thousands atoms, effort that scales linearly number atoms....
We present an implicit solvation approach where the interface between quantum-mechanical solute and surrounding environment is described by a fully continuous permittivity built up with atomic-centered "soft" spheres. This combines many of advantages self-consistent continuum model in handling solutes surfaces contact complex dielectric environments or electrolytes electronic-structure calculations. In addition it able to describe accurately both neutral charged systems. The function,...
The computational study of chemical reactions in complex, wet environments is critical for applications many fields. It often essential to the presence applied electrochemical potentials, taking into account non-trivial electrostatic screening coming from solvent and electrolytes. As a consequence, potential has be found by solving generalized Poisson Poisson-Boltzmann equations neutral ionic solutions, respectively. In present work, solvers both problems have been developed. A...
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition quantum-chemistry simulations are nowadays also being introduced computational condensed-matter materials simulations. A key ingredient of continuum is the choice solute cavity, i.e., definition sharp or smooth boundary between regions space occupied by quantum-mechanical (QM) system embedding environment. The which should really reflect region accessible degrees freedom environmental...
The diffusion and activation of arsenic implanted into germanium at 40 keV with maximum concentrations below above the solid solubility (8 × 1019 cm−3) have been studied, both experimentally theoretically, after excimer laser annealing (λ = 308 nm) in melting regime different energy densities single or multiple pulses. Arsenic is observed to diffuse similarly for fluences no out-diffusion formation pile-up melt depth. profiles satisfactorily simulated by assuming two diffusivity states As...
Abstract Continuum models have a long tradition in computational chemistry, where they provided compact and efficient way to characterize environment effects quantum‐mechanical simulations of solvated systems. Fattebert Gygi pioneered the development continuum dielectric embedding schemes for periodic systems their seamless extension toward molecular dynamics simulations. Following work, approaches condensed‐matter thrived. The possibility model wet electrified interfaces, with reduced...
We investigated the complex dielectric function of bromide perovskite single crystals (MAPbBr3, FAPbBr3 and CsPbBr3) by spectroscopic ellipsometry from 1 to 5 eV in 183–423 K temperature range under a dry nitrogen environment. The dependence all critical points provided benchmark for interband electronic transition energies three perovskites wide spectral range. found that number transitions CsPbBr3 depends on crystallographic phase, with orthorhombic lattice showing an extra respect...
Hole‐transporting layer‐free mesoporous carbon (mC) architectures represent a printable, low‐cost, and stable solution for the future commercialization of perovskite solar cells (PSCs). CsPbI 3 is attracting attention its inorganic structure, which yields higher structural stability compared to hybrid counterparts allows reversibility photoactive phase. Here photovoltaic performance large‐area (144 mm 2 ) devices infiltrated with :EuCl systematically evaluated, using AVA‐MAPbI mC‐PSCs as...
Damage evolution and dopant distribution during nanosecond laser thermal annealing of ion implanted silicon have been investigated by means transmission electron microscopy, secondary mass spectrometry, atom probe tomography. Different melting front positions were realized studied: nonmelt, partial melt, full melt with respect to the as-implanted profile. In both boron samples, most stable form among observed defects is that dislocation loops lying close (001) Burgers vector parallel [001]...
Emerging wide bandgap semiconductor devices such as the ones built with SiC have potential to revolutionize power electronics industry through faster switching speeds, lower losses, and higher blocking voltages, which are superior standard silicon-based devices. The current epitaxial technology enables more controllable less defective large area substrate growth for hexagonal polymorph of (4H-SiC) respect cubic counterpart (3C-SiC). However, exhibits physical properties in comparison its...
Halide perovskites containing a mixture of formamidinium (FA+), methylammonium (MA+) and cesium (Cs+) cations are the actual standard for obtaining record-efficiency perovskite solar cells. Although compositional tuning that brings to optimal performance devices has been largely established, little is understood on role even small quantities MA+ or Cs+ in stabilizing black phase FAPbI3 while boosting its photovoltaic yield. In this paper, we use Car-Parrinello molecular dynamics large...
An experimental and theoretical study of the effect excimer laser annealing (ELA) on B redistribution electrical activation in Ge is reported. We performed detailed structural, chemical, characterizations samples implanted with (20 keV, 1 × 1015, or 1016 B/cm2) processed by ELA (λ = 308 nm) multiple pulses (1, 3, 10). also developed a diffusion model, order to simulate induced process. found an anomalous impurity molten phase, which causes dopant incorporation during melt-growth at maximum...
In recent years, significant advancements in computational methods have dramatically enhanced the precision determining energetic ranking of different phases molecular crystals. The developments mainly focused on providing accurate dispersion corrected exchange correlation functionals and for describing vibrational entropy contributions to free energy at finite temperatures. Several crystals were recently found multi-minima character. For our investigations we highlight character example...
Anomalous impurity redistribution after a laser irradiation process in group-IV elements has been reported numerous papers. In this Letter, we correlate still unexplained behavior with the peculiar bonding character of liquid state semiconductors. Analyzing B-Si system wide range experimental conditions demonstrate that phenomenon derives from non-Fickian diffusion transport B l-Si. The proposed model relies on balance between two states different configurations: one migrating at higher...
Titanium dioxide exhibits superior photocatalytic properties, mainly occurring in liquid environments through molecular adsorptions and dissociations at the solid/liquid interface. The presence of these wet is often neglected when performing ab initio calculations for interaction between adsorbed molecules TiO2 surface. In this study, we consider two solvents, that is, water ethanol, show proper inclusion environment methodological scheme fundamental obtaining reliable results. Our are based...
The silicon vacancy (${\mathrm{V}}_{\mathrm{Si}}$) in $3C$-SiC is studied as a center of interest the field quantum technologies, modeled an electron spin (behaving two-state qubit appropriate conditions) interacting through hyperfine coupling with SiC nuclear bath containing $^{29}\mathrm{Si}$ and $^{13}\mathrm{C}$ nuclei their natural isotopic concentration. We calculate formation energies neutral charged ${\mathrm{V}}_{\mathrm{Si}}$ ab initio methods based on density functional theory,...
Abstract Ultraviolet Nanosecond Laser Annealing (LA) is a powerful tool for both fundamental investigations of ultrafast, nonequilibrium phase-change phenomena and technological applications (e.g., the processing 3D sequentially integrated nano-electronic devices) where strongly confined heating melting desirable. Optimizing LA process along with experimental design challenging, especially when involving complex 3D-nanostructured systems various shapes phases. To this purpose, it essential...
Ultraviolet nanosecond laser annealing (LA) is a powerful tool where strongly confined heating and melting are desirable. In semiconductor technologies the importance of LA increases with increasing complexity proposed integration schemes. Optimizing process along experimental design challenging, especially when complex 3D nanostructured systems various shapes phases involved. Within this context, reliable simulations required for optimizing parameters while reducing number tests. This gives...
Defect evolution in ion implanted c-Si at the submicrosecond time scales during a laser thermal annealing process is investigated by means of kinetic simulations. Nonmelting, melting, and partial melting regimes are simulated. Our modeling considers irradiation, heat diffusion, phase transition together with defect annihilation, clustering. The reduction implantation damage its reorganization aggregates studied as function conditions. approach applied to double Si compared experimental data,...
Simulations can aid to bridge the gap between proof-of-concept stage and engineering of dielectrophoretic devices. We present a simulation method overcoming limits fluid-flow based approaches. In our Monte-Carlo-Poisson simulator, colloidal system is described at particle resolution. This characteristic allows for taking into account volume forces particle-particle interactions usually neglected in continuum approximation. turn, large number particles systems be simulated meet device design...