Prof. Giancarlo Cappellini
Prof. Giancarlo Cappellini
University of Cagliari, Italy
Title: Optical and electronic properties of BN nanoflakes: a DFT and TD-DFT computational study

We report an investigation on the electronic and optical properties of some representive BN planar nanoflakes of interest for possible solid state applications. We focus in particular on the first three members of the BN analogues to circumacenes (i.e., coronene, ovalene, circumanthracene). For the isolated gas-phase molecules we performed all electrons Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT) calculations with a localized Gaussian basis-set and the hybrid exchange-correlation functional B3LYP [1-3]. For all compounds we calculate a series of molecular properties, namely electron affinities, ionization energies, fundamental energy-gaps, optical absorption spectra, and exciton binding energies [4]. We discuss the possible implications of the general trends observed for the above electronic and optical properties, with respect to both fundamental research and opto-electronic applications of these BN planar clusters. 

[1] Malloci G, Cappellini G, Mulas G, Mattoni A (2011), Chem. Phys. vol. 384 , p. 19-27 

[2] Cardia R, Malloci G, Mattoni A, Cappellini G (2014), J. Phys Chem. A vol. 118, p. 5170-5177 

[3] Cardia R, Malloci G, Rignanese GM, Blase X, Molteni E, Cappellini G (2016), Phys.Rev. B vol. 93 (23), 235132 

[4] Malloci G, Cappellini G, Mulas G, Satta G (2004), Phys. Rev. B vol. 70, p. 205429-1


Prof. Giancarlo Cappellini was born in Rome, Italy in 1961. He received the M.Sc. in Physics at University of Rome I ''La Sapienza'' in 1987 (Issue of research: Nonlinear effects in the signals propagation in optical fibers ). He received the Ph.D. Degree in Physics (Issue of research: Exchange and correlation effects in semiconductors) in 1991. 

After that he was Postdoc at the University of Rome II ''Tor Vergata'' and in the period 1992-2000 he worked as an Assistant Professor in Physics at the University of Cagliari (UniCa), Italy. From 2001-present he is Associate Professor at UniCa. He is currently Organizing Lecturer of the course ''Quantum Theory of Matter'' at the Science Faculty and of several courses of "Physics" at the Medicine Faculty of UniCa. 

Fields of Interests of his work are: Solid State Physics, Statistical Mechanics, Molecular Physics, Spectroscopy, Applied Electromagnetism , Electromagnetic Fields, Linear and Nonlinear Optics, Computational Materials Science, Applied Physics in Medicine and Cultural Heritage, Science and Technology Diffusion Actions. 

His current research interests include the electronic, optical and transport properties of organic and biological molecules, the effects of substitutions upon the above properties, the electronic and optical properties of fluorides crystals and of inorganic semiconductors surfaces and applied physics issues. His works have been published in more than 60 refereed scientific papers in scientific journals/proceedings. Since year 2000 he has 16 Invited seminars/talks at scientific workshops/congresses/institutions and 46 other seminar/talk/poster presentations at scientifics workshops/congresses/institutions. He contributed also to 3 national patents of italian Ministery of Industry.