Simone Giusepponi
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View article: Optoelectronic Properties of Hydrogen-Terminated Silicon Nanowires via Aliphatic C8 Moieties: Impact of C–C Bond Order from First Principles
Optoelectronic Properties of Hydrogen-Terminated Silicon Nanowires via Aliphatic C8 Moieties: Impact of C–C Bond Order from First Principles Open
In the present work we investigate by first principles calculations the structural, electronic, and optical properties of alkyl, 1-alkenyl and 1-alkynyl C8 moieties chemisorbed on hydrogen-terminated silicon nanowire oriented along the ⟨11…
View article: Optoelectronic Properties of Hydrogen-Terminated Silicon Nanowires via Aliphatic C<sub>8</sub> Moieties: Impact of C–C Bond Order from First Principles
Optoelectronic Properties of Hydrogen-Terminated Silicon Nanowires via Aliphatic C<sub>8</sub> Moieties: Impact of C–C Bond Order from First Principles Open
In the present work we investigate by first-principles calculations structural, electronic, and optical properties of alkyl, 1-alkenyl and 1-alkynyl C8 moieties chemisorbed on hydrogen-terminated silicon nanowire oriented along the ⟨112⟩ d…
View article: Computational Insights into the Energetics of Single C <sub>2</sub> –C <sub>10</sub> Aliphatic Moieties Adsorbed on the Hydrogenated Silicon (111) Surface
Computational Insights into the Energetics of Single C <sub>2</sub> –C <sub>10</sub> Aliphatic Moieties Adsorbed on the Hydrogenated Silicon (111) Surface Open
Silicon's versatility as a semiconductor renders it indispensable across various domains, including electronics, sensors, and photovoltaics. Modifying hydrogen-terminated silicon surfaces with moiety adsorption offers a method to tailor th…
View article: Engineering optoelectronic properties of the Pb-free perovskite FASiBr3 − XIX (X = 0, 1, 2 or 3) for photovoltaic applications: first principle analysis
Engineering optoelectronic properties of the Pb-free perovskite FASiBr3 − XIX (X = 0, 1, 2 or 3) for photovoltaic applications: first principle analysis Open
Lead-free perovskites have become a potential candidate for the development of the photovoltaic field. Here, we explored the structural and optoelectronic characteristics of silicon-perovskite FASiBr 3 − X I X ( X = 0, 1, 2 or 3) for solar…
View article: Computational Insights into the Energetics of Single C2-C10 Aliphatic Moieties Adsorbed on Hydrogenated Silicon (111) Surface
Computational Insights into the Energetics of Single C2-C10 Aliphatic Moieties Adsorbed on Hydrogenated Silicon (111) Surface Open
Silicon's versatility as a semiconductor renders it indispensable across various domains, including electronics, sensors, and photovoltaics. Modifying Hydrogen-terminated Silicon surfaces with moieties adsorption offers a method to tailor …
View article: Study of Cathode Materials for Na-Ion Batteries: Comparison Between Machine Learning Predictions and Density Functional Theory Calculations
Study of Cathode Materials for Na-Ion Batteries: Comparison Between Machine Learning Predictions and Density Functional Theory Calculations Open
Energy storage technologies have experienced significant advancements in recent decades, driven by the growing demand for efficient and sustainable energy solutions. The limitations associated with lithium’s supply chain, cost, and safety …
View article: Computational Insights into the Energetics of Single C2-C10 Aliphatic Moieties Adsorbed on Hydrogenated Silicon (111) Surface
Computational Insights into the Energetics of Single C2-C10 Aliphatic Moieties Adsorbed on Hydrogenated Silicon (111) Surface Open
Silicon's versatility as a semiconductor renders it indispensable across various domains, including electronics, sensors, and photovoltaics. Modifying hydrogen-terminated silicon surfaces with moieties adsorption offers a method to tailor …
View article: A High–Throughput Molecular Dynamics Study for the Modeling of Cryogenic Solid Formation
A High–Throughput Molecular Dynamics Study for the Modeling of Cryogenic Solid Formation Open
To predict the favorable thermodynamical conditions and characterize cryogenic pellet formations for applications in nuclear fusion reactors, a high–throughput molecular dynamics study based on a unified framework to simulate the growth pr…
View article: Uniform Tendency of Surface Dipoles Across Silicon Doping Levels and Types of H‐Terminated Surfaces
Uniform Tendency of Surface Dipoles Across Silicon Doping Levels and Types of H‐Terminated Surfaces Open
The termination of surface‐dangling bonds on silicon through hydrogen atoms, also known as Si–H, can achieve chemical passivation and reduce surface states in the electronic bandgap, thus altering electronic properties. Through a comprehen…
View article: Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study
Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study Open
Using ab-initio calculations, the interaction of lead adatom on both the clean and doped iron (100) surfaces has been investigated. The adsorption energies show that the hollow site provides a more stable configuration with respect to the …
View article: Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires
Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires Open
Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along th…
View article: Ultra-Fast High-Precision Metallic Nanoparticle Synthesis using Laser-Accelerated Protons
Ultra-Fast High-Precision Metallic Nanoparticle Synthesis using Laser-Accelerated Protons Open
Laser-driven proton acceleration, as produced during the interaction of a high-intensity (I > 1 × 10 18 W/cm 2 ), short pulse (<1 ps) laser with a solid target, is a prosperous field of endeavor for manifold applications in different domai…
View article: Ab-initio analysis of structural, electronic, and optical properties of a-Si:H
Ab-initio analysis of structural, electronic, and optical properties of a-Si:H Open
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using molec…
View article: Towards a Multi-scale Approach to the Simulation of Silicon Hetero-junction Solar Cells
Towards a Multi-scale Approach to the Simulation of Silicon Hetero-junction Solar Cells Open
The silicon hetero-junction (SHJ) technology holds the current efficiency record of 25.6% for silicon-based single junction solar cells and shows great potential to become a future industrial standard for high-efficiency crystalline silico…