Marco Buongiorno Nardelli

University of North Texas

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Stefano Curtarolo

Duke University

J. Bernholc

North Carolina State University

Marco Fornari

Central Michigan University

Arrigo Calzolari

Istituto Nanoscienze

Cormac Toher

Duke University

Priya Gopal

University of Calcutta

José J. Plata

Universidad de Sevilla

Demet Usanmaz

Kettering University

Jagoda Sławińska

University of Groningen

Pinku Nath

University of British Columbia

Cooperative Institutions

North Carolina State University

Duke University

Centre National de la Recherche Scientifique

University of Maryland, College Park

Oak Ridge National Laboratory

Scuola Internazionale Superiore di Studi Avanzati

Chinese Academy of Sciences

National Institute of Standards and Technology

École Polytechnique Fédérale de Lausanne

National Research Council

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Absorption and emission modulation in a MoS₂–GaN (0001) heterostructure by interface phonon–exciton coupling

Photonics Research (2019)

Yuba Poudel Jagoda Sławińska Priya Gopal Sairaman Seetharaman Zachariah Hennighausen

Semiconductor heterostructures based on layered two-dimensional transition metal dichalcogenides (TMDs) interfaced to gallium nitride (GaN) are excellent material systems to realize broadband light absorbers and emitters due to their close proximity in the lattice constants.The surface properties of a polar semiconductor such as GaN are dominated by interface phonons, and thus the optical properties of the vertical heterostructure are influenced by the coupling of these carriers with phonons.The activation of different Raman modes in the heterostructure caused by the coupling between interfacial phonons and optically generated carriers in a monolayer MoS 2 -GaN (0001) heterostructure is observed.Different excitonic states in MoS 2 are close to the interband energy state of intraband defect state of GaN.Density functional theory (DFT) calculations are performed to determine the band alignment of the interface and revealed a type-I heterostructure.The close proximity of the energy levels and the excitonic states in the semiconductors and the coupling of the electronic states with phonons result in the modification of carrier relaxation rates.Modulation of the excitonic absorption states in MoS 2 is measured by transient optical pump-probe spectroscopy and the change in emission properties of both semiconductors is measured by steady-state photoluminescence (PL) emission spectroscopy.There is significant red-shift of the C excitonic band and faster dephasing of carriers in MoS 2 .However, optical excitation at energy higher than the bandgap of both semiconductors slows down the dephasing of carriers and energy exchange at the interface.Enhanced and blue-shifted PL emission is observed in MoS 2 .GaN band-edge emission is reduced in intensity at room temperature due to increased phonon-induced scattering of carriers in the GaN layer.Our results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.

Modulation (music)

Interface (matter)

Wide-bandgap semiconductor

10.1364/prj.7.001511

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Citations (17)

High-Pressure Low-Symmetry Phases of Cesium Halides from First Principle Techniques

arXiv (Cornell University) (1994)

Marco Buongiorno Nardelli Stefano Baroni Paolo Giannozzi

The relative stability of different high-pressure phases of various Cesium Halides is studied from first principles and analyzed using the Landau theory of phase transitions. We present results for CsI, CsBr, and CsCl up to pressures of about 100 GPa. A cubic-to-orthorhombic transition, driven by the softening of an acoustic phonon at the M point of the Brillouin zone, is competing with the cubic-to-tetragonal martensitic transition typical of these compounds. The phonon softening takes place only in CsI and CsBr at a residual volume of 0.64, 0.52 respectively. A cubic-to-tetragonal instability is found instead to occur at 0.54 for all the compounds considered here. The orthorhombic phase is stable only in CsI, whereas it is taken over by the tetragonal one in the case of CsBr. Our analysis reveals the essential role played by the phonon-strain coupling in stabilizing the orthorhombic phase and in making the corresponding transition first-order.

Tetragonal crystal system

Orthorhombic crystal system

Brillouin zone

Landau theory

10.48550/arxiv.cond-mat/9408044

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Theoretical bounds for multiwalled carbon nanotube growth

Chemical Physics Letters (1998)

Marco Buongiorno Nardelli Christopher Roland J. Bernholc

10.1016/s0009-2614(98)01068-9

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Iron(ii) spin crossover films on Au(111): scanning probe microscopy and photoelectron spectroscopy

Chemical Communications (2013)

Alex Pronschinske Robert Bruce Geoff Lewis Yifeng Chen Arrigo Calzolari

The growth of films of [H2B(pz)2]Fe(II)(bpy) on Au(111) is characterized from the bilayer film to multilayer film regime. Scanning tunneling microscopy shows a transition from a well-ordered, uniform bilayer film to a poorly-ordered film at larger thicknesses. Previous local tunneling spectroscopy and conductance mapping in bilayer films permit the identification of coexisting molecular spin-states at all temperatures. New ultraviolet photoelectron spectroscopy is consistent with this picture and in agreement with the density of states calculated by density functional theory. In thicker films with a polycrystalline morphology, evidence for a more bulk-like change in spin composition as a function of temperature is obtained by observing the reduction in intensity of Fe 2p core level satellites in X-ray photoelectron spectra.

Ultraviolet photoelectron spectroscopy

10.1039/c3cc44904a

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Citations (72)

Low-energy vibrations at the InSb(110) surface

Physical review. B, Condensed matter (1995)

Marco Buongiorno Nardelli D. Cvetko Valentina De Renzi Luca Floreano A. Morgante

We present a study of low-energy vibrations at the InSb(110) surface along the \ensuremath{\Gamma}Y\ifmmode\bar\else\textasciimacron\fi{} direction. Surface phonons have been measured by He inelastic scattering and a theoretical analysis has been performed by means of first-principles calculations. We have been able to distinguish the surface acoustic mode above the Rayleigh wave and to identify a surface resonance and an optical surface mode at higher energy. Theoretical calculations are shown to be in agreement with the detected phonon dispersion curves except for the surface resonance which is found 1 meV higher than calculated.

Surface phonon

Bar (unit)

Mode (computer interface)

10.1103/physrevb.52.16720

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Citations (18)

Vibrational spectral fingerprinting for chemical recognition of biominerals

ChemPhysChem (2020)

Arrigo Calzolari Barbara Pavan Stefano Curtarolo Marco Buongiorno Nardelli Marco Fornari

Pathologies associated with calcified tissue, such as osteoporosis, demand in vivo and/or in situ spectroscopic analysis to assess the role of chemical substitutions in the inorganic component. High energy X-ray or NMR spectroscopies are impractical or damaging in biomedical conditions. Low energy spectroscopies, such as IR and Raman techniques, are often the best alternative. In apatite biominerals, the vibrational signatures of the phosphate group are generally used as fingerprint of the materials although they provide only limited information. Here, we have used first principles calculations to unravel the complexity of the complete vibrational spectra of apatites. We determined the spectroscopic features of all the phonon modes of fluoroapatite, hydroxy-apatite, and carbonated fluoroapatite beyond the analysis of the phosphate groups, focusing on the effect of local corrections induced by the crystalline environment and the specific mineral composition. This provides a clear and unique reference to discriminate structural and chemical variations in biominerals, opening the way to a widespread application of non-invasive spectroscopies for in vivo diagnostics, and biomedical analysis.

Fluorapatite

Chemical Imaging

Characterization

10.1002/cphc.202000016

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Citations (11)

Minimal depth quantum circuits for the simulation of periodic solids

Marco Buongiorno Nardelli Franklin Cerasoli Kyle Sherbert

10.1021/scimeetings.0c01846

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Theory of electronic transport properties in multiterminal carbon nanostructures

APS March Meeting Abstracts (2003)

Vincent Meunier J. Bernholc Marco Buongiorno Nardelli Jean‐Christophe Charlier

Carbon fibers

Source

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Topology of Networks in Generalized Musical Spaces

Leonardo Music Journal (2020)

Marco Buongiorno Nardelli

The abstraction of musical structures (notes, melodies, chords, harmonic or rhythmic progressions, etc.) as mathematical objects in a geometrical space is one of the great accomplishments of contemporary music theory. Building on this foundation, I generalize the concept of musical spaces as networks and derive functional principles of compositional design by the direct analysis of the network topology. This approach provides a novel framework for the analysis and quantification of similarity of musical objects and structures, and suggests a way to relate such measures to the human perception of different musical entities. Finally, the analysis of a single work or a corpus of compositions as complex networks provides alternative ways of interpreting the compositional process of a composer by quantifying emergent behaviors with well-established statistical mechanics techniques. Interpreting the latter as probabilistic randomness in the network, I develop novel compositional design frameworks that are central to my own artistic research.

Abstraction

Similarity (geometry)

10.1162/lmj_a_01079

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Citations (5)

Large-Scale Quantum-Mechanical Simulations of Nanoscale Devices and New Materials

2005 Users Group Conference (DOD-UGC'05) (2004)

J. Bernholc Marco Buongiorno Nardelli Wenchang Lu Serge Nakhmanson Vincent Meunier

Recent advances in theoretical methods and high performance computing allow for reliable first-principles investigations of nanoscale devices and complex materials. Using large scale O(N) real-space-based ab initio calculations, we carried out a theoretical study of carbon nanotube-cluster composites as prototype systems for molecular sensing at the nanoscale. Dramatic changes in the electrical conductance of the composite are predicted when gas molecules are adsorbed onto the metal clusters. The observed sensitivity and selectivity might suggest new avenues for the design and production of nanotube-based molecular sensors. The second part of this article focuses on calculating and predicting the properties of piezoelectrics, and on "designing" new materials with enhanced piezoelectric response. We consider polymers in the polyvinylidene fluoride (PVDF) family and show that our calculations not only reproduce well the existing experimental data, but also provide a much improved understanding of their polar properties, which leads to a "design" of novel polymers with a BN backbone. The new polymers are predicted to have up to 100% better piezoelectric response and an enhanced thermal stability with respect to their PVDF analogs. Since methods for their synthesis are readily available, they offer a promising avenue for improving ferro and piezoelectric devices.

Polyvinylidene fluoride

Characterization

Nanosensor

Thermal Stability

10.1109/dod_ugc.2004.26

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