Explanipedia

Electronic structure of 1,4-Phenylenediacrylic acid on graphene and bilayer graphite: from experiments to DFT and ab initio molecular dynamics simulations Open

Elaheh Mohebbi, Eleonora Pavoni, Pierluigi Stipa, Marina Petroselli, Cristina Minnelli , et al. · 2025

In this work, density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations were implemented to expand the knowledge about the interaction of graphene and bilayer graphite surface with 1,4-Phenylenediacry…

Reliable prediction of the band gap properties of graphene buffer layer on SiC using meta-GGA approximation Open

Elaheh Mohebbi, Eleonora Pavoni, Pierluigi Stipa, Marina Petroselli, Luca Pierantoni , et al. · 2025

While different Density Functional Theory (DFT) methods have been performed to determine the electronic band structure of graphene buffer layer (GBL) over the Si-terminated SiC (0001) surface, still a correct band gap (Egap) close to the e…

Tunable Optical Properties of Cu/VSe2 from the Visible to Terahertz Spectral Range: A First-Principles Study Open

Elaheh Mohebbi, Eleonora Pavoni, Pierluigi Stipa, Luca Pierantoni, Emiliano Laudadio , et al. · 2025

In this study, Density Functional Theory (DFT) and Density Functional Tight-Binding (DFTB) calculations were used to study two different interfaces of Cu/VSe2 as well as four nanodiodes of VSe2 bulk including/excluding the Cu layer. We cal…

Acoustic Characterization of Solid Periodic Ring Structures inWoodwind Musical Instruments Open

Alessandro Annessi, Alessia Caputo, Milena Martarelli, D. E. Lucchetta, Davide Mencarelli , et al. · 2025

Large-Area Geometric Diodes Based on Asymmetric and Nonlinear Transport in Patterned Graphene Open

Davide Mencarelli, Emiliano Laudadio, Heng Wang, S. N. Afifa Azman, Martino Aldrigo , et al. · 2025

This contribution reports a comprehensive investigation into the development and validation of optimized models for simulating the electronic properties of large-scale graphenebased geometric diodes. Our study incorporates unique features …

Band gap and THz optical adsorption of SnSe and SnSe2 nanosheets on graphene: Negative dielectric constant of SnSe Open

Elaheh Mohebbi, Eleonora Pavoni, Luca Pierantoni, Pierluigi Stipa, Gian Marco Zampa , et al. · 2024

Density functional theory (DFT) calculations have been used to investigate physical–chemical sensing of various proposed interfaces as SnSe@Graphene, SnSe2@Graphene, Graphene@SnSe@Graphene, and Graphene@SnSe2@Graphene, where dispersion cor…

Strong enhancement of graphene plasmonic emission by quantum Čerenkov effect in confined structures Open

Gian Marco Zampa, Davide Mencarelli, Elaheh Mohebbi, Eleonora Pavoni, Luca Pierantoni , et al. · 2024

One notable issue in low terahertz (THz) applications is to achieve sources with higher output power than the state of the art. One possible solution to the foregoing problem is to amplify the electromagnetic field emitted by already acces…

Insights into the interfaces of VO2(M) and VO2(B) polymorphs with different substrates Open

Elaheh Mohebbi, Eleonora Pavoni, Luca Pierantoni, Pierluigi Stipa, Emiliano Laudadio , et al. · 2024

The phenomena arising at the interface between oxide materials and substrates can fundamentally and practically change the physical and chemical properties of the materials themselves.

Efficient Equivalent Circuits Model for Electric-LC Resonators in Periodic and Closed Waveguides Open

C. H. Joseph, Davide Mencarelli, Luca Pierantoni, Paola Russo, L. Zappelli · 2024

This paper details the extraction of possible equivalent circuits over a wide band for an Electric-LC resonator in two technological configurations: a) a multilayer stack working at mm-wave and b) a WR90 waveguide in the X band. The propos…

Towards graphene-based asymmetric diodes: a density functional tight-binding study Open

Elaheh Mohebbi, Eleonora Pavoni, Luca Pierantoni, Pierluigi Stipa, Andreas Hemmetter , et al. · 2024

Self-consistent charge density functional tight-binding (DFTB) calculations have been performed to investigate the electrical properties and transport behavior of asymmetric graphene devices (AGDs).

Quantum tunnelling in hafnia-based metal-insulator-metal diodes: atomistic-to-continuum modelling approach and experimental validation Open

Eleonora Pavoni, Emiliano Laudadio, C. H. Joseph, Gian Marco Zampa, Paola Russo , et al. · 2023

In this work, we present a metal-insulator-metal (MIM) diode, based on quantum tunnelling phenomena. Its model is based on a multilevel modelling approach consisting of atomistic and continuum simulations, fully validated by extensive meas…

Developing the next generation of renewable energy technologies: an overview of low-TRL EU-funded research projects Open

Laura María Pérez Caballero, Fernanda Neira D’Angelo, Roman Tschentscher, A. Gottschalk, Ahmed M. Salem , et al. · 2023

A cluster of eleven research and innovation projects, funded under the same call of the EU’s H2020 programme, are developing breakthrough and game-changing renewable energy technologies that will form the backbone of the energy system by 2…

First principles study of WSe2 and the effect of V doping on the optical and electronic properties Open

Eleonora Pavoni, Elaheh Mohebbi, Gian Marco Zampa, Pierluigi Stipa, Luca Pierantoni , et al. · 2023

Tungsten diselenide WSe 2 is a material with an intriguing character that has captivated the attention of researchers; in this study, an ab initio analysis is presented that focuses on the optical and electronic properties of WSe 2 .

Effect of different pseudopotentials on the phonon frequencies, dielectric constant, and Born effective charge of SnSe and SnSe2 nanostructures: A density functional perturbation theory study Open

Elaheh Mohebbi, Eleonora Pavoni, Luca Pierantoni, Pierluigi Stipa, Emiliano Laudadio , et al. · 2023

Correction to: Microwave coplanar band-stop filters based on electric-LC resonators: systematic numerical approach and experimental validation Open

Martino Aldrigo, L. Zappelli, Alina Cismaru, Mircea Dragoman, S. Iordănescu , et al. · 2023

First-principles investigation of interface phenomena in hafnium-based metal–insulator–metal diodes Open

Eleonora Pavoni, Ensiyeh Mohebbi, Pierluigi Stipa, Luca Pierantoni, Davide Mencarelli , et al. · 2023

Metal–insulator–metal (MIM) diodes are very interesting in many different applications exploiting environment-friendly renewable energy solutions. Moreover, since the dimensions of such devices are at the nanoscale, the size and the charac…

The Effect of Y Doping on Monoclinic, Orthorhombic, and Cubic Polymorphs of HfO2: A First Principles Study Open

Eleonora Pavoni, Ensiyeh Mohebbi, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio , et al. · 2023

HfO₂ can assume different crystalline structures, such as monoclinic, orthorhombic, and cubic polymorphs, each one characterized by unical properties. The peculiarities of this material are also strongly related to the presence …

Stability, phonon calculations, electronic structure, and optical properties of a VO2(M) nanostructure: A comprehensive density functional theory study Open

Ensiyeh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio , et al. · 2023

This work aimed to precisely evaluate the physical properties of vanadium dioxide (M), particularly the optical characteristics. We employed different exchange-correlation functionals to determine the phase stability, band gap properties, …

PBEsol/HSE functional: a promising candidate for vanadium dioxide (B) characterization Open

Ensiyeh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Luca Pierantoni , et al. · 2023

A VO₂(B) polymorph has been thoroughly investigated by means of density functional theory (DFT) calculations to evaluate the structure, Raman spectrum, cohesive energy, phonon band structure, an delectronic and optical propertie…

Identification of Compact Equivalent Circuit Model for Metamaterial Structures Open

C. H. Joseph, Davide Mencarelli, Luca Pierantoni, Paola Russo, L. Zappelli · 2023

In this work, a simple and efficient circuit modelling of metamaterial structures, providing a compact circuit able to describe accurately the device over a large bandwidth of operation is proposed. The equivalent circuit model is obtained…

Microwave coplanar band-stop filters based on electric-LC resonators: systematic numerical approach and experimental validation Open

Martino Aldrigo, L. Zappelli, Alina Cismaru, Mircea Dragoman, S. Iordănescu , et al. · 2023

In this paper, we propose a comparative method to analyze a complex microwave structure consisting of a silicon-based coplanar waveguide line and four electric-LC resonators, thus forming a wideband microwave band-stop filter that can be e…

A full-wave time-dependent Schrödinger equation approach for the modeling of asymmetric transport in geometric diodes Open

Gian Marco Zampa, Davide Mencarelli, Luca Pierantoni · 2023

First-Principles Calculation of MoO2 and MoO3 Electronic and Optical Properties Compared with Experimental Data Open

Eleonora Pavoni, M. Modreanu, Elaheh Mohebbi, Davide Mencarelli, Pierluigi Stipa , et al. · 2023

MoO3 and MoO2 systems have attracted particular attention for many widespread applications thanks to their electronic and optical peculiarities; from the crystallographic point of view, MoO3 adopts a thermodynamically stable orthorhombic p…

Stability, phonon calculations, electronic structure, and optical properties of a VO2(M) nanostructure: A comprehensive density functional theory study Open

Elaheh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio , et al. · 2023

This work aimed to precisely evaluate the physical properties of vanadium dioxide (M), particularly the optical characteristics. We employed different exchange-correlation functionals to determine the phase stability, band gap properties, …

Developing the next generation of renewable energy technologies: an overview of low-TRL EU-funded research projects Open

Laura María Pérez Caballero, Fernanda Neira D’Angelo, Roman Tschentscher, A. Gottschalk, Ahmed M. Salem , et al. · 2023

A cluster of eleven research and innovation projects, funded under the same call of the EU’s H2020 programme, are developing breakthrough and game-changing renewable energy technologies that will form the backbone of the energy system by …

Fast Method for the Assessment of SRR or ELC-Based Planar Filters: Numerical Analysis and Experiments Open

Martino Aldrigo, L. Zappelli, Alina Cismaru, Mircea Dragoman, S. Iordănescu , et al. · 2023

We present a general-purpose, fast and computationally efficient numerical method to predict the performance of filters based on electric-LC (ELC) resonators or split-ring resonators (SRR) in a very large frequency range (i.e., 8-40 GHz). …

Analytical expressions for spreading resistance in lossy media and their application to the calibration of scanning microwave microscopy Open

Marco Farina, C. H. Joseph, S. N. Afifa Azman, A. Morini, Luca Pierantoni , et al. · 2023

We present a method for assessing the spreading resistance of electrodes immersed in a lossy medium, useful for the calibration of scanning microwave microscopy and also in other fields such as fluidic sensors.

First-principles investigation of interface phenomena in hafnium-based metal–insulator–metal diodes Open

Eleonora Pavoni, Elaheh Mohebbi, Pierluigi Stipa, Luca Pierantoni, Davide Mencarelli , et al. · 2023

Metal–insulator–metal (MIM) diodes are very interesting in many different applications exploiting environment-friendly renewable energy solutions.

SARS-CoV-2 multi-variant rapid detector based on graphene transistor functionalized with an engineered dimeric ACE2 receptor Open

Alice Romagnoli, Mattia D’Agostino, Eleonora Pavoni, Chiara Ardiccioni, Stefano Motta , et al. · 2022

Nanoscale Characterization of Graphene Oxide-Based Epoxy Nanocomposite Using Inverted Scanning Microwave Microscopy Open

C. H. Joseph, Francesca Luzi, S. N. Afifa Azman, Pietro Forcellese, Eleonora Pavoni , et al. · 2022

Scanning microwave microscopy (SMM) is a novel metrological tool that advances the quantitative, nanometric, high-frequency, electrical characterization of a broad range of materials of technological importance. In this work, we report an …

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