# Olivia PulciUniversity of Rome Tor Vergata | UNIROMA2 · Dipartimento di Fisica

Olivia Pulci

Prof. Dr.

## About

169

Publications

16,204

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3,048

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Introduction

-2D excitons in graphene-like systems
-water and ice
-cultural heritage: yellowing of ancient paper
-nanoclusters
-optical properties of surfaces

Additional affiliations

January 2001 - present

June 2000 - December 2000

April 1999 - May 2000

## Publications

Publications (169)

In this work, ab initio Density Functional Theory calculations are performed to investigate the evolution of the electronic and optical properties of 2D Tellurium—called Tellurene—for three different allotropic forms (α-, β- and γ-phase), as a function of the number of layers. We estimate the exciton binding energies and radii of the studied system...

The electronic properties of hydrogenated, spherical, Si/Ge and Ge/Si core-shell nanocrystals with a diameter ranging from 1.8 to 4.0 nm are studied within Density Functional Theory. Effects induced by quantum confinement and strain on the near-band-edge states localization, as well as the band-offset properties between Si and Ge regions, are inves...

In this work, we study the structural and electronic properties of boron nitride bilayers sandwiched between graphene sheets. Different stacking, twist angles, doping, as well as an applied external gate voltage, are reported to induce important changes in the electronic band structure near the Fermi level. Small electronic lateral gaps of the orde...

This chapter reviews the optical properties of the so-called Xenes: graphene, silicene, germanene, stanene, and plumbene. Particular emphasis is given to state-of-the-art ab initio methodologies. We revise the key ab initio approaches, namely, density functional theory, and Green’s function-based many-body theory. The rest of the chapter presents e...

The thermal properties and the electrical conductance are studied for 2D electron gases in doped Xenes – graphene, silicene, germanene, stanene, and plumbene – applying a four-band model to describe the low-energy Dirac-fermion-like electronic excitations. Spin-orbit interactions to discriminate the five Xenes and the influence of an electric field...

In this work, we investigate by ab initio calculations and optical experiments the sensitivity of graphene quantum dots in their use as devices to measure the presence, and concentration, of heavy metals in water. We demonstrate that the quenching or enhancement in the optical response (absorption, emission) depends on the metallic ion considered....

The thermodynamic stability of hydroxylated graphane, that is, fully sp3 graphene derivatives coordinated with −H and −OH groups, has been recently demonstrated by ab initio calculations. Within the density functional theory approach, we investigate the electronic property modifications of graphane by progressive hydroxylation, that is, by progress...

In this work, we investigate by ab initio calculations and optical experiments the sensitiv- ity of graphene quantum dots in their use as devices to measure the presence, and concentration, of heavy metals in water. We demonstrate that the quenching or enhancement in the optical response (absorption, emission) depends on the metallic ion considered...

The fascinating electronic and optoelectronic properties of freestanding graphene and the possible inclusion of novel two-dimensional (2D) systems in silicon-based electronics have driven the search for atomic layers consisting of other group-IV elements Si, Ge, Sn, and Pb, which form similar hexagonal lattices and are isoelectronic to graphene. Th...

Combining scanning tunneling microscopy and angle-resolved photoemission spectroscopy, we demonstrate how to tune the doping of epitaxial graphene from p to n by exploiting the structural changes that occur spontaneously on the Ge surface upon thermal annealing. Furthermore, using first-principle calculations, we build a model that successfully rep...

Combining scanning tunneling microscopy and angle-resolved photoemission spectroscopy, we demonstrate how to tune the doping of epitaxial graphene from p to n by exploiting the structural changes that occur spontaneously on the Ge surface upon thermal annealing. Furthermore, using first principle calculations we build a model that successfully repr...

By means of ab initio band structure methods and model Hamiltonians we investigate the electronic, spin and topological properties of four monopnictides crystallizing in bct structure. We show that the Weyl bands around a WP W1 or W2 possess a strong anisotropy and tilt of the accompanying Dirac cones. These effects are larger for W2 nodes than for...

We studied monoatomic linear carbon chains stabilised by gold nanoparticles at- tached to their ends and deposited on a solid substrate. We observe spectral features of straight chains containing from 8 to 24 atoms. Low temperature PL spectra reveal characteristic triplet ne-structures that repeat themselves for carbon chains of dier- ent lengths....

Absorption and emission of pristine-like semiconducting monolayers of BN, AlN, GaN, and InN are systematically studied by ab-initio methods. We calculate the absorption spectra for in-plane and out-of-plane light polarization including quasiparticle and excitonic effects. Chemical trends with the cation of the absorption edge and the exciton bindin...

Development of on-chip integrated carbon-based optoelectronic nanocircuits requires fast and non-invasive structural characterization of their building blocks. Recent advances in synthesis of single wall carbon nanotubes and graphene nanoribbons allow for their use as atomically precise building blocks. However, while cataloged experimental data ar...

Thanks to the ultrahigh flexibility of 2D materials and to their extreme sensitivity to applied strain, there is currently a strong interest in studying and understanding how their electronic properties can be modulated by applying a uniform or nonuniform strain. In this work, using density functional theory (DFT) calculations, we discuss how unifo...

We predict the stability of a graphenelike silicene sheet on one monolayer of aluminum oxide. We find that the honeycomb buckled structure of silicene is not broken upon interaction with one monolayer of Al2O3 in the kagome geometry. As a consequence, the electronic band structure shows unperturbed cones with massless Dirac fermions embedded into A...

THz time-domain spectroscopy (THz-TDS) is a suitable approach to study the state of preservation of cultural heritage made of organic materials in a non-destructive way. This technique highlights, in particular, the low-energy vibrational properties of these materials and the presence of the H-bonds between molecules [1]. We focus in particular on...

We synthesise and deposit on a substrate monoatomic chains of carbon atoms stabilised by gold nanoparticles. Raman, absorption and photoluminescence (PL) spectra reveal resonant features of straight polyyne chains, that is significantly beyond the theoretical stability limit of 6 atoms for free-standing carbon chains. Polyyne is a direct band gap s...

Highly oriented pyrolitic graphite (HOPG) is an inert substrate with a structural honeycomb lattice, well suited for the growth of two-dimensional (2D) silicene layer. It was reported that when Si atoms are deposited on HOPG surface at room temperature, they arrange in two configurations: silicene nanosheets and three dimensional clusters. In this...

This study focuses on the temporal stability of insulation paper used in power transformers and intends to provide reliable and comprehensive estimators for the assessment of paper degradation state. To achieve the objectives artificially aged model papers were investigated along with power transformers insulation papers, by means of Size Exclusion...

By means of $ab \ initio$ band structure methods and model Hamiltonians we investigate the electronic, spin and topological properties of four monopnictides crystallizing in body centered tetragonal structure. We show that the Weyl bands around a Weyl point W1 or W2 possess a strong anisotropy and tilt of the accompanying Dirac cones. These effects...

Electronic properties and lattice dynamics of bulk $\varepsilon$-GaSe and mono-, bi- and tri-tetralayer GaSe are investigated by means of density functional and density functional perturbation theory. The few-tetralayers systems are semiconductors with an indirect nature of the fundamental band gap and a Mexican-hat-shape is observed at the top of...

The dependence of transmission/absorption of terahertz (THz) radiation on strain in graphene is investigated experimentally and with the aid of ab initio calculations. By applying strain to chosen graphene layer(s), the effective sheet conductance can be fine‐tuned to necessary value to design tunable passive THz components (such as shields, filter...

Spatial confinement effects and reduced screening play a dramatic role in two-dimensional systems and offer extra routes to control their optical properties. We present a systematic $ab$-$initio$ study of the exciton behavior in semiconducting monolayer nitride compounds BN, AlN, GaN, and InN. We calculate the optical spectra for in-plane and out-o...

The discoloration of paper, due to the development of oxidized groups acting as chromophores in its chief component, cellulose, is responsible for severe visual degradation of works of art on paper. By adopting a diagnostic method based on in situ non-invasive optical reflectance spectroscopy and time-dependent density functional theory ab initio c...

Using density-functional and many-body perturbation theory, we study the electronic, optical, and excitonic properties of indium nitride as single monolayer and bilayer in comparison with the bulk phase. We investigate the stable geometry for the monolayer, the graphenelike unbuckled honeycomb structure, and for the bilayer the AA' stacking geometr...

Transition metal monopnictides represent a new class of topological semimetals with low-energy excitations, namely, Weyl fermions. We report optical properties across a wide spectral energy range for TaAs, TaP, NbAs, and NbP, calculated within density functional theory. Spectra are found to be somewhat independent of the anion and the light polariz...

The exotic electrodynamics properties of graphene come from the linearly dispersive electronic bands that host massless Dirac electrons. A similar behavior was predicted to manifest in freestanding silicene, the silicon counterpart of graphene, thereby envisaging a new route for a silicon photonics. However, the access to silicene exploitation in p...

We report on Raman scattering of GaSe for thicknesses varying from bulk down to bilayer. The Raman spectra using 532 nm excitation show a strong dependence on layer thickness. The two out-of-plane modes of GaSe shift in opposite directions as the thickness increases. However, from pentalayer the Raman spectra of GaSe do not show any further change...

In this work we have studied the terahertz spectra of modern artificially aged and ancient paper samples using terahertz time-domain spectroscopy. Hydrothermal artificial aging was performed in closed and open reactors. Ancient paper samples were produced during the 15th century in European countries. The main aim of the work is the quantitative as...

Disposable non-invasive and compatible real time monitoring tool was developed in order to follow the cleaning process of paper artwork directly in situ. This tool was based on a biocompatible cleaning hydrogel coupled with flow electrochemical diagnostic tool, suitable to verify in situ and in a simple way the assessment of degradation of artwork...

Transition metal monopnictides represent a newly found class of topological semimetals exhibiting low-energy excitations akin to Weyl fermions. We report the optical properties in a wide energy range for TaAs, TaP, NbAs and NbP, obtained through density functional theory in an independent particle framework. We discover a rather independent behavio...

We investigate electronic and optical properties of the topological Weyl semimetals TaAs, TaP, NbAs and NbP crystallizing in bct geometry by means of the ab initio density functional theory with spin-orbit interaction within the independent-particle approximation. The small energetical overlap of Ta5d or Nb4d derived conduction and valence bands le...

Slightly buckled, graphene-like honeycomb crystals made by silicon, silicene, or by other group-IV elements such as germanene and stanene represent atomically thin films, i.e., two-dimensional (2D) systems. The theoretical description of their optical properties suffers from three difficulties, (i) a thickness much smaller than the wavelength of li...

We present the electromagnetic scattering theory for a finite-length nanowire with an embedded mesoscopic object. The theory is based on a synthesis of the integral equation technique of classical electrodynamics and the quantum transport formalism. We formulate Hallén-type integral equations, where the canonical integral operators from wire antenn...

Artifacts made of cellulose, such as ancient documents, pose a significant experimental challenge in the terahertz transmission spectra interpretation due to their small optical thickness. In this paper, we describe a method to recover the complex refractive index of cellulose fibers from the terahertz transmission data obtained on single freely st...

Using ab initio density functional theory the band structure and the dielectric function of a bct Cd3As2 crystal are calculated. We find a Dirac semimetal with two Dirac nodes k± near the Γ point on the tetragonal axis. The bands near the Fermi level exhibit a linear behavior. The resulting Dirac cones are anisotropic and the electron-hole symmetry...

We study the electronic properties of two-dimensional (2D) group-III nitrides BN, AlN, GaN, InN, and TlN by first-principles approaches. With increasing group-III atomic number, a decrease of the electronic gap from 6.7 eV to 0 eV takes place. 2D GaN and 2D InN in honeycomb geometry present a direct gap at Γ, while the honeycomb structures of BN an...

The ab initio calculation of optical spectra of sheet crystals usually arranges them in a three-dimensional superlattice with a sufficiently large interlayer distance. We show how the resulting frequency-dependent dielectric tensor is related to the anisotropic optical conductivity of an individual sheet or to the dielectric tensor of a correspondi...

The relaxation dynamics of unaligned multi-walled carbon nanotubes decorated with metallic nanoparticles have been studied by using transient optical measurements. The fast dynamics due to the short-lived free-charge carriers excited by the pump are not affected by the presence of nanoparticles. Conversely, a second long dynamics, absent in bare ca...

The proton disorder in ice has a key role in several properties such as the growth mode, thermodynamical
properties, and ferroelectricity. While structural phase transitions from proton disordered to proton ordered ices have been extensively studied, much less is known about their electronic and optical properties. Here, we present ab initio many b...

Graphene, a 2D layer of sp2 bonded carbon atoms in honeycomb arrangement, is a recently synthesized material, with exceptional mechanical, electronic, optical and thermal properties. Although theoretically studied since a long time, as it is the building block of graphite (a stacking of graphene layers), it was isolated as single or few layers only...

Silicene and related 2D crystals with honeycomb symmetry are of increasing interest because of their compatibility with the Si-device technology. By means of density functional and many-body perturbation
theory we model their principal properties and growth on substrates. In the case of hydrogenated crystals also excitons in two dimensions are stu...

We compute the optical conductivity of 2D honeycomb crystals beyond the usual Dirac-cone approximation. The calculations are mainly based on the independent-quasiparticle approximation of the complex dielectric function for optical interband transitions. The full band structures are taken into account. In the case of silicene, the influence of exci...

Colloidal nanocrystals electronic energy levels are determined by strong size-dependent quantum confinement. Understanding the configuration of the energy levels of nanocrystal superlattices is vital in order to use them in heterostructures with other materials. A powerful method is reported to determine the energy levels of PbS nanocrystal assembl...

The discoloration of ancient paper, due to the development of oxidized groups acting as chromophores in its chief component, cellulose, is responsible for severe visual degradation in ancient artifacts. By adopting a non-destructive approach based on the combination of optical reflectance measurements and time-dependent density functional theory ab...

In this paper, we present results concerning ab initio calculations of the optical properties of group IV two-dimensional sheets and compare them with the prediction of an analytical model for excitons in two dimensions, which we explicitly derive. This comparison helps to understand the physics at the basis of the strong many-body effects present...

Paper is an important material for many applications. During the centuries, it has been the most widely used writing support and therefore paper degradation is a major issue for cultural heritage. The main component of paper is cellulose, one of the most abundant biomaterials on Earth. Cellulose oxidation is mainly responsible for the yellowing of...

The relative energy stability between Si(111)2 × 1 positive and negative buckling is still a puzzle. Both isomers possess comparable energies in Density Functional Theory (DFT) calculations and, hence, should occur with the same probability. This is in contrast to experimental findings, which show that the positive buckling is the observed structur...

In this paper, we present a new noninvasive and nondestructive approach to recover scattering and absorption coefficients from reflectance measurements of highly absorbing and optically inhomogeneous media. Our approach is based on the Yang and Miklavcic theoretical model of light propagation through turbid media, which is a generalization of the K...

The recently reported synthesis of silicene in the form of nanoribbons on Ag(110) or 2D epitaxial sheets on Ag(111) aroused considerable interest in the scientific community. Both overlayers were reported to display signatures of Dirac fermions with linearly dispersing electronic bands. In this work, we study the electronic structure of these adsor...

We present first-principles studies of the optical absorbance of the group IV honeycomb crystals graphene, silicene, germanene, and tinene. We account for many-body effects on the optical properties by using the non-local hybrid functional HSE06. The optical absorption peaks are blueshifted due to quasiparticle corrections, while the influence on t...

We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study th...

Nanostructuring of a material leads to enormous effects on its excited state properties. This study, through the application of different state-of-the-art ab initio theoretical tools, investigates the effect of size on the electronic gap of germanium nanocrystals highlighting similarities and differences with respect to equivalent silicon nanostruc...

We show that the low-frequency absorbance of undoped graphene, silicene, and germanene has a universal value, only determined by the Sommerfeld fine-structure constant. This result is derived by means of ab initio calculations of the complex dielectric function for optical interband transitions applied to two-dimensional (2D) crystals with honeycom...

The Si(111)2×1 is among the most investigated surfaces. Nonetheless, several issues are still not understood. Its reconstruction is well explained in terms of the Pandey model with a slight buckling (tilting) of the topmost atoms; two different isomers of the surface, conventionally named positive and negative buckling, exist. Usually, scanning tun...

In this Letter, we investigated the photo-response of multi wall carbon nanotube-based composites obtained from in situ thermal evaporation of noble metals (Au, Ag, and Cu) on the nanotube films. The metal deposition process produced discrete nanoparticles on the nanotube outer walls. The nanoparticle-carbon nanotube films were characterized by pho...

We present ab initio quantum calculation of the optical properties of formamide in vapor phase and in water solution. We employ time dependent density functional theory for the isolated molecule and many-body perturbation theory methods for the system in solution. An average over several molecular dynamics snapshots is performed to take into accoun...

Paper is the most widely used writing support due to the remarkable properties of its principal component - cellulose - one of the most abundant biomaterials present on Earth. However, due to the complexity of the material, an exhaustive picture of its degradation pathways is still missing. In this paper, we will present recent results and progress...

The Si(111)2×1 is one of the most studied surfaces. Its
reconstruction is described by the Pandey model with a buckling of the
topmost atoms. With relation to the sign of the buckling, there are two
slightly different geometric structures (isomers), conventionally named
positive buckling and negative buckling. STM measurements suggest that
the posi...

Calculating the complex dielectric function for optical interband transitions we show that the two-dimensional crystals silicene and germanene possess the same low-frequency absorbance as graphene. It is determined by the Sommerfeld finestructure constant. Deviations occur for higher frequencies when the first interband transitions outside K or K′...