References of "Paleari, Fulvio 50009436"      in Complete repository Arts & humanities   Archaeology   Art & art history   Classical & oriental studies   History   Languages & linguistics   Literature   Performing arts   Philosophy & ethics   Religion & theology   Multidisciplinary, general & others Business & economic sciences   Accounting & auditing   Production, distribution & supply chain management   Finance   General management & organizational theory   Human resources management   Management information systems   Marketing   Strategy & innovation   Quantitative methods in economics & management   General economics & history of economic thought   International economics   Macroeconomics & monetary economics   Microeconomics   Economic systems & public economics   Social economics   Special economic topics (health, labor, transportation…)   Multidisciplinary, general & others Engineering, computing & technology   Aerospace & aeronautics engineering   Architecture   Chemical engineering   Civil engineering   Computer science   Electrical & electronics engineering   Energy   Geological, petroleum & mining engineering   Materials science & engineering   Mechanical engineering   Multidisciplinary, general & others Human health sciences   Alternative medicine   Anesthesia & intensive care   Cardiovascular & respiratory systems   Dentistry & oral medicine   Dermatology   Endocrinology, metabolism & nutrition   Forensic medicine   Gastroenterology & hepatology   General & internal medicine   Geriatrics   Hematology   Immunology & infectious disease   Laboratory medicine & medical technology   Neurology   Oncology   Ophthalmology   Orthopedics, rehabilitation & sports medicine   Otolaryngology   Pediatrics   Pharmacy, pharmacology & toxicology   Psychiatry   Public health, health care sciences & services   Radiology, nuclear medicine & imaging   Reproductive medicine (gynecology, andrology, obstetrics)   Rheumatology   Surgery   Urology & nephrology   Multidisciplinary, general & others Law, criminology & political science   Civil law   Criminal law & procedure   Criminology   Economic & commercial law   European & international law   Judicial law   Metalaw, Roman law, history of law & comparative law   Political science, public administration & international relations   Public law   Social law   Tax law   Multidisciplinary, general & others Life sciences   Agriculture & agronomy   Anatomy (cytology, histology, embryology...) & physiology   Animal production & animal husbandry   Aquatic sciences & oceanology   Biochemistry, biophysics & molecular biology   Biotechnology   Entomology & pest control   Environmental sciences & ecology   Food science   Genetics & genetic processes   Microbiology   Phytobiology (plant sciences, forestry, mycology...)   Veterinary medicine & animal health   Zoology   Multidisciplinary, general & others Physical, chemical, mathematical & earth Sciences   Chemistry   Earth sciences & physical geography   Mathematics   Physics   Space science, astronomy & astrophysics   Multidisciplinary, general & others Social & behavioral sciences, psychology   Animal psychology, ethology & psychobiology   Anthropology   Communication & mass media   Education & instruction   Human geography & demography   Library & information sciences   Neurosciences & behavior   Regional & inter-regional studies   Social work & social policy   Sociology & social sciences   Social, industrial & organizational psychology   Theoretical & cognitive psychology   Treatment & clinical psychology   Multidisciplinary, general & others     Showing results 1 to 5 of 5 1 First-principles approaches to the description of indirect absorption and luminescence spectroscopy: exciton-phonon coupling in hexagonal boron nitridePaleari, Fulvio Doctoral thesis (2019)The development of novel optoelectronic applications crucially depends on the detailed understanding of light--matter interaction in the candidate materials. From a theoretical point of view, this task is ... [more ▼]The development of novel optoelectronic applications crucially depends on the detailed understanding of light--matter interaction in the candidate materials. From a theoretical point of view, this task is especially difficult in the case of quasi--2D semiconductors, since their optical response is dominated by strongly bound excitons and many--body perturbation theory (MBPT) must be employed together with first--principles computer simulations. The case of hexagonal boron nitride (hBN) is interesting because its large band gap and high absorption/emission efficiency make it amenable for the fabrication of UV emitting devices. However, the specific microscopic mechanisms that govern the appearance of complex fine structures in the optical spectra of different types of hBN samples (monolayers, few--layers, bulk samples) are poorly understood, leading to discrepancies between experimental and theoretical results. In this Thesis, we first show how the interlayer interaction in multilayers leads to a Davydov splitting of the excitonic states of single--layer hBN. We study and characterize the absorption spectra in single layer, multilayer and bulk hBN systems, focusing on the exciton symmetry and optical activity. We show that in multilayers, Davydov splitting leads to a surface localization of the lowest--lying optically active excitons. These additional spectral features still cannot explain, by themselves, the experimentally measured optical fine structure. Therefore, we calculate exciton dispersion curves in order to search for the existence of indirect excitons with lower energy than the lowest direct exciton. We find that in bilayer hBN the nature of the optical gap (direct) changes with respect to the single--particle gap (indirect). In contrast, in bulk hBN (and thicker few--layers of hBN) both optical and quasiparticle gaps are indirect, i.e., they display a pronounced minimum in the excitonic dispersion curve between $\Gamma$ and K. %in accordance with the single--particle gap. If the lowest exciton is indirect, as in bulk hBN, then phonon--assisted transitions become relevant for the description of the optical spectra. The reliable \textit{ab initio} description of exciton--phonon coupling in indirect absorption and emission is the main focus of this Thesis. We have tackled the problem with two approaches. In the static approach, we calculate the coupling of excitons with phonons in a supercell via a finite--displacement method. The supercell is commensurate with the $k$--point corresponding to the minimum of the exciton dispersion. In this way, we are able to reproduce the rich fine structure in the luminescence spectrum of bulk hBN in good agreement with experiment and to explain it in terms of exciton--phonon coupling. The finite--displacement approach is supposed to work for indirect optical spectra in any material where the minimum of the exciton dispersion gives the dominant phonon--assisted contribution. Since in the absorption case this is not always true, we have employed a second, perturbative approach for the description of indirect absorption spectra which also includes dynamical effects and a microscopic treatment of the coupling. We have implemented the required many--body quantities (namely, the exciton--phonon coupling matrix elements and self--energy) in the \texttt{Yambo} many--body code. We expect this new method to allow us to overcome many of the theoretical limitations of previous approaches to indirect absorption. [less ▲]Detailed reference viewed: 300 (26 UL) Exciton-Phonon Coupling in the Ultraviolet Absorption and Emission Spectra of Bulk Hexagonal Boron NitridePaleari, Fulvio ; Miranda, Henrique P. C.; Molina-Sanchez, Alejandro et alin PHYSICAL REVIEW LETTERS (2019), 122(18), 187401-6We present an ab initio method to calculate phonon-assisted absorption and emission spectra in the presence of strong excitonic effects. We apply the method to bulk hexagonal BN, which has an indirect ... [more ▼]We present an ab initio method to calculate phonon-assisted absorption and emission spectra in the presence of strong excitonic effects. We apply the method to bulk hexagonal BN, which has an indirect band gap and is known for its strong luminescence in the UV range. We first analyze the excitons at the wave vector (q) over bar of the indirect gap. The coupling of these excitons with the various phonon modes at (q) over bar is expressed in terms of a product of the mean square displacement of the atoms and the second derivative of the optical response function with respect to atomic displacement along the phonon eigenvectors. The derivatives are calculated numerically with a finite difference scheme in a supercell commensurate with (q) over bar. We use detailed balance arguments to obtain the intensity ratio between emission and absorption processes. Our results explain recent luminescence experiments and reveal the exciton-phonon coupling channels responsible for the emission lines. [less ▲]Detailed reference viewed: 127 (8 UL) Direct and indirect excitons in boron nitride polymorphs: A story of atomic configuration and electronic correlationSponza, Lorenzo; Amara, Hakim; Attaccalite, Claudio et alin Physical Review. B, Condensed Matter (2018), 98(12), 125206We present a detailed discussion of the electronic band structure and excitonic dispersion of hexagonal boron nitride (hBN) in the single layer configuration and in three bulk polymorphs (usual AA′ ... [more ▼]We present a detailed discussion of the electronic band structure and excitonic dispersion of hexagonal boron nitride (hBN) in the single layer configuration and in three bulk polymorphs (usual AA′ stacking, Bernal AB, and rhombohedral ABC). We focus on the changes in the electronic band structure and the exciton dispersion induced by the atomic configuration and the electron-hole interaction. Calculations are carried out at the level of ab initio many-body perturbation theory (GW and Bethe Salpeter equation) and of a purposely developed tight-binding model. We confirm the change from direct to indirect electronic gap when going from single layer to bulk systems and we give a detailed account of its origin by comparing the effect of different stacking sequences. We emphasize that the inclusion of the electron-hole interaction is crucial for the correct description of the momentum-dependent dispersion of the excitations. As a result the electron-hole dispersion is flatter than the one obtained from the band structure. In the AB stacking this effect is particularly important as the lowest-lying exciton is predicted to be direct despite the indirect electronic band gap. [less ▲]Detailed reference viewed: 139 (6 UL) Excitons in few-layer hexagonal boron nitride: Davydov splitting and surface localizationPaleari, Fulvio ; Galvani, Thomas ; Amara, Hakim et alin 2D MATERIALS (2018), 5(4), 045017Hexagonal boron nitride (hBN) has been attracting great attention because of its strong excitonic effects. Taking into account few-layer systems, we investigate theoretically the effects of the number of ... [more ▼]Hexagonal boron nitride (hBN) has been attracting great attention because of its strong excitonic effects. Taking into account few-layer systems, we investigate theoretically the effects of the number of layers on quasiparticle energies, absorption spectra, and excitonic states, placing particular focus on the Davydov splitting of the lowest bound excitons. We describe how the inter-layer interaction as well as the variation in electronic screening as a function of layer number N affects the electronic and optical properties. Using both ab initio calculations and a tight-binding model for an effective Hamiltonian describing the excitons, we characterize in detail the symmetry of the excitonic wavefunctions and the selection rules for their coupling to incoming light. We show that for N > 2, one can distinguish between surface excitons that are mostly localized on the outer layers and inner excitons, leading to an asymmetry in the energy separation between split excitonic states. In particular, the bound surface excitons lie lower in energy than their inner counterparts. Additionally, this enables us to show how the layer thickness affects the shape of the absorption spectrum. [less ▲]Detailed reference viewed: 154 (9 UL) Excitons in boron nitride single layerGalvani, Thomas; Paleari, Fulvio ; Pereira Coutada Miranda, Henrique et alin Physical Review. B : Condensed Matter (2016), 94(125303), Boron nitride single layer belongs to the family of two-dimensional materials whose optical properties are currently receiving considerable attention. Strong excitonic effects have already been observed ... [more ▼]Boron nitride single layer belongs to the family of two-dimensional materials whose optical properties are currently receiving considerable attention. Strong excitonic effects have already been observed in the bulk and still stronger effects are predicted for single layers. We present here a detailed study of these properties by combining ab initio calculations and a tight-binding Wannier analysis in both real and reciprocal space. Due to the simplicity of the band structure with single valence (π) and conduction (π∗) bands the tight-binding analysis becomes quasiquantitative with only two adjustable parameters and provides tools for a detailed analysis of the exciton properties. Strong deviations from the usual hydrogenic model are evidenced. The ground-state exciton is not a genuine Frenkel exciton, but a very localized tightly bound one. The other ones are similar to those found in transition-metal dichalcogenides and, although more localized, can be described within a Wannier-Mott scheme. [less ▲]Detailed reference viewed: 292 (23 UL) 1