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Research interest:
- Ab-initio code development at the density functional theory level;
- Investigation of material properties and processes with first-principle electronic-structure methodologies (Density Functional Theory and Molecular Dynamics) and ab-initio structure predictions.
Systems of interest:
- TiO2 surfaces and clusters for water splitting and electrocatalysis;
- Silicon Carbide for power electronics;
- Perovskite materials for solar cell applications;
- Electrochemical solid-liquid interfaces.
Scientific lines:
- Effects of complex liquid environments on material properties: coupling of structure prediction algorithms and implicit solvation models [ -> Phys. Rev. Materials 2017, J. Phys. Chem. C 2019 ];
- Development of implicit solvation models for ab-initio calculations [ -> J. Chem. Phys. 2016, J. Chem. Theory Comput. 2017, Review Int J Quantum Chem. 2019 ];
- Full extension of the BigDFT suite (http://www.bigdft.org) to non-orthorhombic cells [ -> J. Chem. Phys. 2020 ];
- Multiscale modeling for the epitaxial-growth of silicon-carbide materials and nanosystems by means of ab-initio density functional theory calculations and kinetic Monte Carlo simulations [ -> Appl. Phys. Rev. 2020 ];
- Car-Parrinello simulations of mixed A-cation lead iodide perovskites [ -> J. Phys. Chem. Lett. 2020 ].
- Study of the dopant-defects evolution in implanted semiconductors under Laser Thermal Annealing:
- Kinetic Monte Carlo simulations for the solid-phase evolution [-> Phys. Rev. E 2012, Appl. Phys. Express 2014 ];
- Continuum modeling for the dopant diffusion in the molten phase of silicon [-> Phys. Rev. Lett. 2013 ].
Collaborations:
- Dr. Luigi Genovese - Head of the Laboratoire de simulation atomistique (L_Sim), SP2M, INAC, CEA-UJF, Grenoble, France
- Prof. Stefan Goedecker - Professor at the Department of Physics, University of Basel, Basel, Switzerland
- Dr. José A. Flores-Livas - Researcher at the Department of Physics, Sapienza University, Rome, Italy
Granted projects:
- Computational project at the Swiss National Supercomputing Centre, Centro Svizzero di Calcolo Scientifico (CSCS) "Effects of complex liquid environments on material properties". Two year project starting from 01 October 2018, 9.6 Milion cpu hours.
Project partecipations:
- Active projects:
- Principal Investigator. Computational project at the Swiss National Supercomputing Centre, Centro Svizzero di Calcolo Scientifico (CSCS) "Effects of complex liquid environments on material properties".
- Investigator. MUNDFAB - "Modeling Unconventional Nanoscaled Device FABrication". European Union’s Horizon 2020 research and innovation programme under grant agreement No. 871813 from 1/1/2020 to 31/12/2022.
- Investigator. MADEin4 - "Metrology Advances for Digitized ECS industry 4.0". European Union’s Horizon 2020 research and innovation programme under grant agreement No. 826589 from 1/4/2019 to 31/3/2022.
- Investigator. CHALLENGE - "3C-SiC Hetero-epitaxiALLy grown on silicon compliancE substrates and 3C-SiC substrates for sustaiNable wide-band-Gap powEr devices". CHALLENGE has received funding from the EU's H2020 framework programme for research and innovation under grant agreement n. 720827 from 1/1/2017 to 31/12/2020.
- Past projects:
- Investigator. Swiss NCCR MARVEL project - "Centre on Computational Design and Discovery of Novel Materials".
- Investigator. Swiss PASC project - "ENVIRON: A Library for Complex Electrostatic Environments in Electronic- structure Simulations".
- Investigator. ATEMOX - "Advanced Technology Modeling for Extra-Functionality Devices". European Seventh Framework Programme (FP7/2007-2013) under the grant agreement n. 258547.
Info:
He got the Philosophiae Doctor degree in Physics cum laude at the Department of Physics, University of Catania in collaboration with the CNR-IMM of Catania the 01-02-2012 (viva voce defense). The title of the thesis was “Micro-structural modifications of semiconductor systems under irradiation: experiment, modeling and simulation analysis”, developed under the supervision of Prof. Dr. G Piccitto and Dr. A. La Magna. During the PhD project he developed an atomistic kinetic Monte Carlo code for dopant-defects evolution during laser thermal annealing and a coupled Monte Carlo-Poisson method for the simulation of particle-particle effects in dielectrophoretic devices.
After his PhD, he has been Awarded of two research grants (post-doc) at the CNR-IMM in the field of process simulations of dopant-defects under laser annealing, plasma etching-deposition processes, light trapping and absorption in multilayer solar cells and Monte Carlo-Poisson simulator for colloidal systems, exploiting its atomistic and continuum modeling background.
In March 2014 he joined the Prof. Dr. Stefan Goedecker’s group in Basel as Post-doc researcher. He developed from scratch an electrochemical library which extends first-principle electronic-structure codes to complex-wet environments. The library is able to solve both the generalized Poisson and the Poisson-Boltzmann equations, allowing to handle implicitly both neutral and ionic solutions in DFT calculations. He developed, parametrized and tested an implicit solvation model named ``soft-sphere’'. He has been assistant for several courses, like computational physics and electronic-structure calculations.
After the Basel experience, he has been Awarded of one research grants (post-doc) at CNR-IMM of Catania, supporting the research tasks of the European Project H2020 “CHALLENGE” - 3C-SiC Hetero-epitaxiALLy grown on silicon compliancE substrates and 3C-SiC substrates for sustaiNable wide-band-Gap powEr devices. He applied ab-initio density functional theory calculations together with Monte Carlo simulations to silicon-carbide materials and nanosystems.
Starting from 28 November 2019 he is permanent researcher at the CNR Institute for Microelectronics and Microsystems (CNR-IMM) of Catania.
PhD Thesis:
Scientific Productions
ACS Applied Nano Materials [American Chemical Society],
arXiv preprint arXiv:2403.11606 [],
Stability and decoherence analysis of the silicon vacancy in
Physical Review A [American Physical Society], Volume: 109 Issue: 2 Pages: 022603
Multiscale atomistic modelling of CVD: From gas-phase reactions to lattice defects
Materials Science in Semiconductor Processing [Pergamon], Volume: 167 Pages: 107792
Nanomaterials [MDPI], Volume: 13 Issue: 22 Pages: 2910
Local Coordination Modulates the Reflectivity of Liquefied Si–Ge Alloys
The Journal of Physical Chemistry C [American Chemical Society],
Impact of surface reflectivity on the ultra-fast laser melting of silicon-germanium alloys
Materials Science in Semiconductor Processing [Pergamon], Volume: 165 Pages: 107635
Atomistic insights into ultrafast SiGe nanoprocessing
The Journal of Physical Chemistry C [American Chemical Society],
Ni-Silicide Ohmic Contacts on 4H-SiC Formed by Multi Pulse Excimer Laser Annealing
Solid State Phenomena [Trans Tech Publications Ltd], Volume: 344 Pages: 15-22
Preventing lead leakage in perovskite solar cells with a sustainable titanium dioxide sponge
Nature Sustainability [Nature Publishing Group UK], Pages: 1-10
Lead Detection in a Gig-Lox TiO2 Sponge by X-ray Reflectivity
Nanomaterials [MDPI], Volume: 13 Issue: 8 Pages: 1397
Principles of isomer stability in small clusters
Materials Advances [Royal Society of Chemistry],
Multiscale Simulations for Defect-Controlled Processing of Group IV Materials
Crystals [Multidisciplinary Digital Publishing Institute], Volume: 12 Issue: 12 Pages: 1701
Decoherence analysis of silicon vacancies in 3C-SiC
arXiv preprint arXiv:2211.00341 [],
Aluminum Frenkel defects cause hysteresis in Al2O3/AlGaN capacitors
Journal of Applied Physics [AIP Publishing LLC], Volume: 132 Issue: 16 Pages: 165105
Multiscale modeling of ultrafast melting phenomena
npj Computational Materials [Nature Publishing Group], Volume: 8 Issue: 1 Pages: 1-10
Formation of CsPbI3 γ‐Phase at 80 °C by Europium‐Assisted Snowplow Effect
Advanced Energy and Sustainability Research [], Volume: 2 Issue: 7 Pages: 2100091
Exploring the Structural Competition between the Black and the Yellow Phase of CsPbI3
Nanomaterials [Multidisciplinary Digital Publishing Institute], Volume: 11 Issue: 5 Pages: 1282
The Journal of Physical Chemistry C [American Chemical Society], Volume: 125 Issue: 9 Pages: 4938-4945
Simulations of the Ultra-Fast Kinetics in Ni-Si-C Ternary Systems under Laser Irradiation
Materials [Multidisciplinary Digital Publishing Institute], Volume: 14 Issue: 16 Pages: 4769
TiO2 Colloids Laser-Treated in Ethanol for Photocatalytic H2 Production
ACS Applied Nano Materials [American Chemical Society], Volume: 3 Issue: 9 Pages: 9127-9140
Genesis and evolution of extended defects: The role of evolving interface instabilities in cubic SiC
Applied Physics Reviews [AIP Publishing LLC], Volume: 7 Issue: 2 Pages: 021402
Phononic transport and simulations of annealing processes in nanometric complex structures
Physical Review Materials [American Physical Society], Volume: 4 Issue: 5 Pages: 056007
The Journal of Chemical Physics [AIP Publishing LLC], Volume: 152 Issue: 19 Pages: 194110
Generation and Termination of Stacking Faults by Inverted Domain Boundaries in 3C-SiC
Crystal Growth & Design [American Chemical Society], Volume: 20 Issue: 5 Pages: 3104-3111
Generation and termination of stacking faults by Inverted Domain Boundary in 3C-SiC
Crystal Growth & Design [American Chemical Society],
Local Order and Rotational Dynamics in Mixed A-Cation Lead Iodide Perovskites
The journal of physical chemistry letters [American Chemical Society], Volume: 11 Issue: 3 Pages: 1068-1074
Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces
The Journal of Physical Chemistry C [American Chemical Society], Volume: 124 Issue: 4 Pages: 2406-2419
Direct observation of single organic molecules grafted on the surface of a silicon nanowire
Scientific reports [Nature Publishing Group], Volume: 9 Issue: 1 Pages: 1-8
Theoretical study of the laser annealing process in FinFET structures
Applied Surface Science [North-Holland], Volume: 467 Pages: 666-672
Solvent-aware interfaces in continuum solvation
Journal of chemical theory and computation [American Chemical Society], Volume: 15 Issue: 3 Pages: 1996-2009
Continuum embeddings in condensed‐matter simulations
International Journal of Quantum Chemistry [John Wiley & Sons, Inc.], Volume: 119 Issue: 1 Pages: e25725
3C-SiC Growth on Inverted Silicon Pyramids Patterned Substrate
Materials [Multidisciplinary Digital Publishing Institute], Volume: 12 Issue: 20 Pages: 3407
Surface reconstruction of fluorites in vacuum and aqueous environment
Physical Review Materials [American Physical Society], Volume: 1 Issue: 3 Pages: 033609
Soft-sphere continuum solvation in electronic-structure calculations
Journal of chemical theory and computation [American Chemical Society], Volume: 13 Issue: 8 Pages: 3829-3845
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
The Journal of chemical physics [AIP Publishing LLC], Volume: 144 Issue: 1 Pages: 014103
Complex wet-environments in electronic-structure calculations
APS [], Volume: 2016 Pages: F53. 007
Biomedical engineering online [BioMed Central], Volume: 13 Issue: 1 Pages: 1-10
Extended defects formation in nanosecond laser-annealed ion implanted silicon
Nano Letters [American Chemical Society], Volume: 14 Issue: 4 Pages: 1769-1775
Journal of Computational Electronics [Springer US], Volume: 13 Issue: 1 Pages: 70-94
N-type doping of Ge by As implantation and excimer laser annealing
Journal of Applied Physics [American Institute of Physics], Volume: 115 Issue: 5 Pages: 053501
Kinetic Monte Carlo simulations of boron activation in implanted Si under laser thermal annealing
Applied Physics Express [IOP Publishing], Volume: 7 Issue: 2 Pages: 021301
Simulation of the boron build-up formation during melting laser thermal annealing
physica status solidi (c) [WILEY‐VCH Verlag], Volume: 11 Issue: 1 Pages: 89-92
Atomic scale Monte Carlo simulations of BF3 plasma immersion ion implantation in Si
physica status solidi (c) [WILEY‐VCH Verlag], Volume: 11 Issue: 1 Pages: 109-112
Role of oxygen on the electrical activation of B in Ge by excimer laser annealing
physica status solidi (a) [], Volume: 211 Issue: 1 Pages: 122-125
B-doping in Ge by excimer laser annealing
Journal of Applied Physics [American Institute of Physics], Volume: 113 Issue: 11 Pages: 113505
Anomalous impurity segregation and local bonding fluctuation in l-si
Physical Review Letters [American Physical Society], Volume: 110 Issue: 11 Pages: 117801
Kinetic Monte Carlo simulation of dopant-defect systems under submicrosecond laser thermal processes
AIP Conference Proceedings [American Institute of Physics], Volume: 1496 Issue: 1 Pages: 221-224
Modeling boron profiles in silicon after pulsed excimer laser annealing
AIP Conference Proceedings [American Institute of Physics], Volume: 1496 Issue: 1 Pages: 241-244
Physical Review E [American Physical Society], Volume: 86 Issue: 3 Pages: 036705
Applied surface science [North-Holland], Volume: 258 Issue: 23 Pages: 9128-9137
Applied Physics Letters [American Institute of Physics], Volume: 100 Issue: 13 Pages: 134104
Solid phase phosphorous activation in implanted silicon by excimer laser irradiation
Journal of Applied Physics [American Institute of Physics], Volume: 109 Issue: 11 Pages: 113513
Laser annealing of SiGe and Ge based devices
Microelectronic engineering [Elsevier], Volume: 88 Issue: 4 Pages: 488-491
Dopant activation and damage evolution in implanted silicon after excimer laser annealing
physica status solidi c [WILEY‐VCH Verlag], Volume: 8 Issue: 3 Pages: 940-943
Applied Physics Letters [American Institute of Physics], Volume: 97 Issue: 2 Pages: 022107
Defect kinetics and dopant activation in submicrosecond laser thermal processes
Applied Physics Letters [American Institute of Physics], Volume: 95 Issue: 23 Pages: 231901
Defect and dopant kinetics in laser anneals of Si
Materials Science and Engineering: B [Elsevier], Volume: 154 Pages: 35-38
Computational Study of the Silicon Vacancy in 3C-SiC and Perspectives for Quantum Technologies
Materials Science Forum [Trans Tech Publications Ltd], Volume: 1062 Pages: 309-314
Tailoring Active Defect Centers During the Growth of Group IV Crystals
Multidisciplinary Digital Publishing Institute Proceedings [], Volume: 12 Issue: 1 Pages: 32
Extended defects in ion-implanted si during nanosecond laser annealing
2014 International Workshop on Junction Technology (IWJT) [IEEE], Pages: 1-6
Melt depth and time variations during pulsed laser thermal annealing with one and more pulses
2013 Proceedings of the European Solid-State Device Research Conference (ESSDERC) [IEEE], Pages: 214-217
2013 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) [IEEE], Pages: 33-36
Atomistic modeling of laser-related phenomena
Laser Annealing Processes in Semiconductor Technology [Woodhead Publishing], Pages: 79-136
Sensors [Springer, Cham], Pages: 9-12