Curriculum Vitae. Educational Studies

Curriculum Vitae Name Surname Maurizia Palummo Nationality: Italian Date/City of Birth 01/09/1966 Rome Professional Address: Dept. Physics Univ...
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Curriculum Vitae Name Surname

Maurizia Palummo

Nationality:

Italian

Date/City of Birth

01/09/1966 Rome

Professional Address:

Dept. Physics University of Rome ’Tor Vergata’ Via della Ricerca Scientifica 1, 00133 Roma, Italy

Telephon/Fax:

+[39]-6-7259-4894

; +[39]-6-202-3507

email:

[email protected],[email protected]

Web Page

www.fisica.uniroma2.it/palummo

Spoken Languages:

Italian (mother tongue), English (good), French (sufficient)

Educational Studies

[3/1994-11/1990]

PhD in Physics (University of Rome “Tor Vergata”, Rome Italy) Thesis : Electronic properties (ground state and excited states) of wide band gap semiconductors (Supervisor: Prof. C.M. Bertoni)

[1989–1984]

Master Degree in Physics.(Universit`a di Roma “Tor Vergata”, Roma) Thesis: Optical properties of (F2+ )H centers in NaCl (Mark : 110/110 cum laude) (Tutor : Prof. U.M. Grassano)

Present position [from 1/04]

Researcher at the Dept. of Physics of the University of Rome ’Tor Vergata’

Previous positions [1/04-4/99]

Researcher of the INFM Institute, Rome

[11/98-11/96]

Post-Doc of the INFM Institute, Rome

[3/96-4/95]

Post-doc of the ENEA Institute, Rome

[3/95-11/93]

Post-doc of the INFM Institute, Rome Scientific Activity:

After a stage in experimental Condensed Matter Physics on the optical properties of defects and color centers in isolant matrices, I am working, since 1991, in the field of first-principles calculations of the structural and electronic properties of materials. During my PhD thesis, I started to focus on ab-initio calculations, within the density functional theory and many-body perturbation theory, studying of the electronic properties of bulk wide band-gap semiconducting compounds, including self-energy corrections. After 1996 I worked on the electronic, linear and non linear optical properties of several semiconducting and metal surfaces, clean or covered with atomic and molecular adsorbates. In particular I am expert of reflectance anisotropy and surface differential reflectivity spectra calculations. In the last years, my research activity focused on the first-principle study of the many-body effects of wide-gap and low-gap semiconductor surfaces and also on the dielectric response and electronic excitations of low dimensional systems like Germanium and Silicon nanowires. Trough my work, I earned expertise in computational physics and became familiar with the most modern theories and computational tools of first–principles electronic structure calculations (Car Parrinello, GW method, exciton calculation, parallelization). 2014-2011 i) ground-state and excited state first-principles simulation of crystals and oligomers of porphyrines ii) spin-resolved GW calculations on dopant levels in Si-nanowires iii) self-energy and excitonic effects in two-dimensional materials (Transition Metal Dichalcogenides (TDMC), Hybridized Carbon Boron Natride, tio2-sheets) iv) photoconversion efficiency of 2D-TDMC and graphene bilayers for ultra-thin excitonic solar cells 2010-2006 i) electronic and optical properties of Si,Ge and Si/Ge Nanowires with inclusion of manybody effects ii) GW and BSE calculations of free-base porphyrines molecules

2003-2005 i) many-body effects on wide-gap and low-gap semiconductor surfaces, ii) optical spectra and electronic excitations in Germanium nanowires 2003-2001 i) optical spectra of Cu, Ag and BN(110) surfaces, ii) many-body effects on the optical spectra of some semiconducting compounds: bulk and surfaces. 2001-1998 i) Ab-initio calculations of Second harmonic generation at semiconductor surfaces ii) optical spectra (one-particle and with electron-hole coulomb interaction) of germanium nanocrystals within tight-binding semi-empirical approach 1998-1996 i) First-principle calculations of the linear optical properties of semiconducting surfaces: reflectance anisotropy and surface differential reflectivity spectra. ii) Introduction and test of a new scheme, alternative to GGA, to include non local effects in the exchange-correlation potential 1993-1991 i) Ab-initio studies within Density Functional Theory of the atomic and electronic structure of different compounds: the Si(111) surface and two bulk wide band gap semiconductors (GaN and SnO2 ) ii) Inclusion of self-energy corrections (within GW) in the eletronic structures of the two wide band gap semiconducting compounds. 1990-1988 i) experimental studies of the optical properties of some defects and color centers in isolant matrices.

Since many years I am referee for Phys. Rev. B, Phys. Rev. Letters, Applied Physics Letters, Chem Phys. Letters and other journals of Elsevier and ACS and RCS; I have been ”project reviewer” for the American National Science Foundation; for the Estonian Research Council and for the selection of ISCRA-Cineca projects.

Scientific Publications: More than 90 publications on peer-reviewed journals. Here I report the 2009-2014 production. For earlier period consult my web page.

103 Hiroki Kawai, Giacomo Giorgi, Maurizia Palummo, Koichi Yamashita ”The role of local atomic configuration of (Ga1−x Znx )(N1−x Ox ) alloys on the visible light response: A combined GW + BSE first principle analysis” preprint 102 M. Palummo et al ”Optical properties of H2 T P P and ZnTPP molecular crystals: a combined experimental and ab-initio theoretical investigation” preprint

101 M. Palummo, C.Hogan, S. Ossicini ”Ab initio energy loss spectra of Si and Ge nanowires” preprint 100 T. Demjan, M. Voros, Maurizia Palummo, A. Gali ”Electronic and optical properties of pure and defected diamondoids studied by time-dependent density functional theory and many-body perturbation theory”, The Journal of chemical physics 141 (6), 064308 99 M. Palummo, M. Bernardi, J. Grossman ”Exciton radiatiative lifetimes in layered transition metal dichalcogenaides” submitted to Nano Letters 98 M. Amato, R. Rurali, M. Palummo, S. Ossicini ”Understanding doping at the nanoscale: the case of codoped Si and Ge nanowires”,Journal of Physics D: Applied Physics 47 (39), 394013 97 G. Bussetti, M. Campione, L. Ferraro, L. Raimondo, B. Bonanni, C. Goletti, M. Palummo, C. Hogan, L. Du´o, M. Finazzi, A. Sassella ”Optical anisotropy properties of metal-free tetraphenylporphyrin thin films grown on graphite” Journal of Physical Chemistry C 118 (29), 15649-15655 96 C. Goletti, L. Fazio, C. Hogan, L. Persichetti, A. Sgarlata, M. Palummo and A. Balzarotti ”Oxidation of the reconstructed Ge/Si(105) surface : a reflectance anisotropy study” Phys. Status Solidi B, 19 (2014) / DOI 10.1002/pssb.201350398 95 M. Amato, M. Palummo, R. Rurali, S. Ossicini ”Silicon and Germanium Nanowires: Chemistry and Physics in Play, from Basic Principles to Advanced Applications ” Chem. Rev., 2014, 114 (2), pp 13711412 94 R. Rurali, M. Amato, M. Palummo, S. Ossicini ”Nanoscale Thermoelectrics” Lecture Notes in Nanoscale Science and Technology Volume 16, 2014, pp 497-515 93 L.Chiodo, A. Iacomino, M. Palummo, A. Rubio ”Titania nanostructures electronic and optical response” Handbook of Functional Nanomaterials, Nova Science Publishers, Ltd. (New Yor USA) (2013) 92 L. Fazi, C. Hogan, L. Persichetti, C. Goletti, M. Palummo, A. Sgarlata, and A. Balzarotti ”In situ probing of subsurface stoichiometry on strained Ge/Si(105) facets” PHYSICAL REVIEW B 88, 195312 (2013) 91 G. Bussetti, M. Campione, M. Riva, A. Picone, L. Raimondo, L. Ferraro, C. Hogan, M. Palummo, A. Brambilla, M. Finazzi, L. Duo’, A. Sassella, F. Ciccacci Stable alignment of tautomers at room temperature in porphyrin 2-D layers Adv. Functional Materials, DOI: 10.1002/adfm.201301892, (2013) 90 M. Bernardi M. Palummo, J.C. Grossman Extraordinary Sunlight Absorption and 1 nmThick Photovoltaics using Two-Dimensional Monolayer Materials Nano Lett., 2013, 13 (8), pp 3664-3670

89 M. Marsili, S. Botti, M. Palummo et al. Self-energy effects on the electronic gap of semiconductor nanocrystals: germanium and silicon J. Phys. Chem. C 117, 14229-14234 (2013) 88 C. Hogan, M. Palummo, J. Gierschner, A. Rubio Correlation effects in the optical spectra of porphyrin oligomer chains: Exciton confinement and length dependence Journal of Chem. Phys 138 (2013) 87 M. Amato, M. Palummo, R. Rurali, S. Ossicini Optical absorption modulation by selective codoping of SiGe core-shell nanowires J. Appl. Phys. 112, 114323 (2012) 86 M. Bernardi, M. Palummo, J. Grossman Semiconducting Monolayer Materials as a Tunable PLatform for Excitonic Solar Cells ACS NANO 2012, 6 (11), pp 10082-10089 85 M. Palummo, G. Giorgi, L. Chiodo, A. Rubio and K. Yamashita The Nature of radiative transitions in TiO2 based nanosheets J. Phys. Chem. C 2012, 116, 18495-18503 84 M. Bernardi, M. Palummo, J. Grossman Optoelectronic Properties and Excitons in Hybridized Boron Nitride and Graphene Hexagonal Monolayers Phys. Rev. Lett. 108, 226805 (2012) 83 E.Ferraro., C. Hogan, M. Palummo, R. Del Sole Optical properties of the long-range Si(110)16x2 reconstruction from first-principles Physica Status Solid B,vol 248, 1148 (2012) 82 M. Amato, M. Palummo, S. Ossicini Band Structure Analysis in SiGe Nanowires Volume 177, Issue 10, 5 June 2012, Pages 705711 81 G. Giorgi, M. Palummo, L. Chiodo, K.Yamashita Excitons at the (001) surface of anatase: spatial behavior and optical signatures Phys. Rev. B 84, 073404 (2011) 80 G. Bussetti, B. Bonanni, S. Cirilli, A. Violante, M. Russo, C. Goletti, P. Chiaradia, O. Pulci, M. Palummo, R. Del Sole, P. Gargiani, M. G. Betti, C. Mariani, R. M. Feenstra, G. Meyer, and K. H. Rieder Coexistence of Negatively and Positively Buckled Isomers on n+-Doped Si(111)-21 Phys. Rev. Lett. 106, 067601 (2011) 79 O. Pulci, A. Marini, M. Palummo, and R. Del Sole Test of long-range exchange-correlation kernels of time-dependent density functional theory at surfaces: Application to Si(111)21, Phys. Rev. B 82, 205319 (2010), selected as Editor suggestion 78 M. Palummo, M. Amato, S. Ossicini Ab-initio opto-electronic properties of SiGe nanowires: role of many-body effects Phys. Rev. B 82, 073305 (2010) selected for the August 30, 2010 issue of Virtual Journal of Nanoscale Science and Technology. 77 S. Ossicini, M. Amato, R. Guerra, M. Palummo, O. Pulci Silicon and Germanium Nanostructures for Photovoltaic applications: ab-initio results Nanoscale Res. Lett. (2010) 1-13

76 R. Rurali, M. Palummo, X. Cartoixa Convergence study of neutral and charged defect formation energies in Si nanowires Phys. Rev. B 81, 235304 (2010) 75 M. Palummo, S. Ossicini, R. Del Sole, Many-body effects on the electronic and optical properties of Si nanowires from ab-initio approaches Phys. Status Solidi B, (2010) 74 M. Amato, M. Palummo, S. Ossicini Segregation and Quantum Confinement Effect in [110] SiGe NWs , to appear on Phys. Stat. Solidi B, 1-6 (2010) 73 M. Palummo, F. Iori, R. Del Sole, S.Ossicini Giant excitonic exchange splitting in Si nanowires Phys. Rev. B 81, 121303 (2010)R 72 O.Pulci, E.Degoli, F.Iori, M.Marsili, M.Palummo, R. Del Sole, S. Ossicini Electronic and optical properties of Si and Ge nanocrystals: an ab-initio study Superlattices and Microstructures 47, 178 (2010) 71 M. Amato, M. Palummo, S. Ossicini SiGe Nanowires:structural stability, quantum confinement and electronic properties Phys. Rev. B 80 235333 (2009) 70 A. Ruocco, L.Chiodo, A. Sforzini, M. Palummo, P. Monachesi, G. Stefani Experimental and theoretical investigation of the pyrrole/Al(100) interface Journal of Phys. Chem. A, 2009, 113 (52), pp 15193-15197 69 M. Marsili, O. Pulci, M. Palummo, P.L.Silvestrelli, R. Del Sole Electronic and optical properties of acetylene and ethylene on Si(001) Superlattices and Microstructures, Volume 46, Issues 1-2, July-August 2009, Pages 240-245 68 M. Palummo, F. Iori, R. Del Sole, S. Ossicini Electronic properties and dielectric response of surfaces and nanowires of silicon from ab-initio approaches, Superlattices and Microstructures, Volume 46, Issues 1-2, July-August 2009, Pages 234-239 67 M. Palummo, C.Hogan, F. Sottile, P. Bagala’, A. Rubio Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation J. Chem. Phys. 131, 084102 (2009), figure selected as Cover page of the journal 66 M. Amato, M. Palummo, S. Ossicini Reduced Quantum Confinement effect and electron-hole separation in Si/Ge nanowires Phys. Rev. B 79, 201302(R) (2009), selected as ”Editor Suggestion and for May 25, 2009 issue of Virtual Journal of Nanoscale Science and Technology”. 65 C. Hogan, M. Palummo, R. Del Sole Theory of dielectric screening and electron energy loss spectroscopy at surfaces Comptes Rendus Physique, vol.10, Issue 6, Pages: 560-574 (2009) 64 M. Palummo et al., RAS and SDR spectra at the Si(100) surface: a combined experimental and theoretical study Phys.Rev B 79, 035327 (2009)

Professional Recognitions • ESF Visit Grant 8-13 July 2013 awarded to collaborate with Dr. E. Cannuccia (Grenoble) and Dr. A. Marini (CNR-Rome) on ab-initio electronic and optical spectra of materials beyond the ”state of the art” clamped nuclei approximation. • Visiting Scientist at MIT Dept. of Material Science Group Prof. J.C. Grossman Summer 2012 and Summer 2014 • Several of my publications have been selected to appear on the online Journal of Nanoscale Science and Technology • Research on Si/Ge Nanowires for PV applications featured on (http://www.lobbyinnovazione.it) • Research related to Ultra-thin Photo-Voltaics based on monolayer materials, published on Nano Letters 2013, featured on MIT homepage (http://web.mit.edu/newsoffice/2013/thinner-solar-panels-0626.html), materials online (http://www.materials360online.com/newsDetails/40780), optics news (http://optics.org/news/4/7/10), and other web sites like photonics news; climate change website; breaking energy An interview appeared on Huffington Post of 28 June 2013 (http://www.huffingtonpost.it)

Partecipation in Schools, Conferences and Workshops I participated to several tens of international conferences/workshops providing invited, oral and poster contributions. In the following only Invited talks are listed Invited ”Two-Dimensional Materials for ultrathin optoelectronic devices” ETSF Conference 30 September-4 October 2013 Luxemburg Invited ”Novel nanoscale materials for optoelectronic and Solar Energy Harvesting applications” NanoCenter Annual Conference 2013, Royal Rimonim Dead Sea Hotel April 3-4 2013 Invited ”Monolayer materials for tunable polymer-free excitonic solar cells”, Crystal & Graphene Science Symposium-2012” Waltham, 5-6 September 2012 Invited ”Silicon and Germanium nanostructures for opto-electronic and photo-voltaic applications: ab-initio results”, ”MRS Fall Meeting” Boston, 29 November-3 December 2010 Invited ”Excitonic Behavior in 2-D TiO2 Anatase Systems: A First-principles Investigation”, ”MRS Fall Meeting” Boston, 29 November-3 December 2010 Invited ”Materials for opto-electronic applications: ab-initio calculations and modelling”, ”Nanoscience and Nanothecnology workshop N&N2010” INFN, Frascati 20-23 September 2010 Invited: ”Quasi-particles and excitons in Silicon Nanowires: effect of Doping, Surface Termination and Mixing” OSI-VIII Conference 7-11 September 2009 Ischia Invited: ”Quasi-particles and excitons in Silicon Nanowires: effect of Doping and Surface Termination” Cecam Workshop 6-8 July 2009 Lausanne Invited: ”Electronic properties and dielectric response of semiconducting surfaces and nanostrutures from ab-initio approaches” Nanosea2008 7-10 July 2008 MontePorzio Catone, Rome Italy Invited: ”Semiconducting nanowires: from one-particle to many-body approaches” CecamPsi-K Workshop 9-12 June 2008 Lyon France Invited: ”First-principles optical spectra of semiconducting surfaces and nanowires: the role of the excitonic effects”, 12th Nanoquanta Workshop 18-22 September (2007), Aussois France Invited: ”First-Principles optical and energy loss spectra of one-dimensional nanostructures of Silicon”, Epioptics 2006, Erice 20-26 July (2006) Invited: ”Semiconductor nanowires: ab-initio electronic and optical properties beyond the one-particle approach”, OSI 2005, Aalborg, Denmark 6-10 June, (2005)

Invited: ”First–principles optical spectra of semiconductor surfaces: from one-particle to many-body approach”, Epioptics-7 20-26 July 2002

Seminars

• Two-dimensional nanosheets for opto-electronic applications, Weekly Theoretical-CondensedMatter-Physics ”Philippe Nozieres” Seminar & Monthly CPTG Colloquium, CNRS Grenoble 12 July 2013 • Electronic and Optical Properties of NanoMaterials from parameter-free approaches Dipartimento di Fisica, Universit´a di Tor Vergata, 13-6-2007 • Many-body effects on the dielectric response of semiconductor surfaces and nanowires Dipartimento di Fisica, Universit´a di Tor Vergata, 13-9-2006 • Propriet`a ottiche di dots di Germanio Dip. Ingegneria Elettronica Roma 20-11-2000 • Pseudopotenziali soffici per l’ossigeno, Ecol`e Polytecnique Paris France 10-10-1992 • Studio da primi principi di sistemi condensati, Dip. Fisica, Universit´a di Tor Vergata, 1-61992

Organization and Management • Since 2001, I partecipated in drafting several scientific national (PRIN FIRB) and European (Nanophase HPRN-CT-2000-00167, Nanoquanta NMP4-CT-2004-500198 ,I3-ETSF n. RI211956) projects • Member off the Organizer Committee of the International Nanoquanta Conferences from 2002 to 2005. • Member of the Organizer Committee of the International Workshops NW2010, NW2011,NW2012 • Member of the Organizer Committee of an International Cecam workshop 3-6 June 2013 ”Theory, Simulation and Modelling of SiGe Nanostructures: from Nanoelectronics to Renewable Energy” • Project Manager and Staff Member of several CNR-INFM and ISCRA supercalculus projects • PI and member of scientific teams of several ETSF collaborative and training proposals • I Hosted two European researchers within the HPC-Europa2 Transnational Access programme

Main Collaborations (external to the Phys. Dept of ”Tor Vergata” University) • Prof. S Ossicini Universit´a Modena e Reggio Emilia, Italy www.nanomodelling.unimore.it • Dr. Andrea Marini CNR Montelibretti Roma, Italy http://www.ism.cnr.it/staff/marinia.php • Dr. Elena Cannuccia, NEEL Grenoble France elenacannuccia.altervista.org • Prof. Angel Rubio Univ., San Sebastian Spain http://nano-bio.ehu.es/ • Prof. Riccardo Rurali, ICMAB Barcelona Spain http://www.icmab.es/leem/people.html/ • Prof. K. Yamashita, Dr. G. Giorgi, Univ. Tokyo Japan, http://www.tcl.t.u-tokyo.ac.jp • Prof. J. Grossman, DMSE - MIT Cambridge USA, zeppola.mit.edu • Dr. M. Bernardi, Physics Dept Univ. of California Berkeley USA www.bernardilab.com

Teaching Activity • I have been supervisor and co-supervisor of several Master Degree and PhD students: E. Tomo (Univ. Tor Vergata Physics Degree, 2012), P. Bagala’ (Univ. Tor Vergata, Master Degree in Physics 2009), M. Amato (Univ. Modena PhD 2010), M. Bruno (Univ. Tor Vergata, PhD in Physics 2008) and others. • A.A. 2000-2001 and 2001-2002, Univ. Tor Vergata, Course of Classical Physics, Assistant Professor • A.A. 2004-2005 and 2005-2006, Univ. Tor Vergata, Matematical Methods for Material Science, Professor • A.A. 2002-2010, Univ. Tor Vergata, Course of Atomic and Molecular Physics, Assistant Professor • From A.A. 2007 to A.A 2011, Univ. Tor Vergata, Course of Solid State Physics, Professor • A.A. 2007-2011, Univ. Tor Vergata, Course of Solid State Physics, Professor • A.A. 2011-2012, Univ. Tor Vergata, Lessons for PHD students in Physics at Tor Vergata Univ.: ”introduction to Many-Bosy Perturbation Theory” • A.A. 2012-2013, Univ. Tor Vergata, Lessons on Green-Functions and Many-Bosy Perturbation Theory within the Course of ”Quantum Theory of Matter” (Prof. Pulci) • Since 2012-2013, Univ. Tor Vergata, Material Science Degree Course of ”Theory of Solids and Molecular Models”, Professor