Alessandra Catellani - Senior Researcher

Dr. Alessandra Catellani
CNR-NANO Istituto Nanoscienze, Centro S3
email: alessandra.catellani[at]
phone: +39 059 2055626 | fax: +39 059 374794
url : |


Present position & appointments
- Since Jan2002 - Senior Researcher in CNR-IMEM, Parma
- Since May2012 - Senior Researcher in CNR-NANO, at the S3 center in Modena

The research activity is focused on the ab initio simulation - within the Density Functional Theory (DFT) framework and beyond - of compound semiconductor surfaces and interfaces, and low dimensional solid-state and hybrid systems by means of ab initio simulations, including first-principles molecular dynamics at finite temperature. The research activity deals with the application of state-of-the-art packages for (TD)DFT calculations of the electronic and structural properties of physical systems for solar cells, sensors, plasmonics and nanoelectronic applications.

Selected publications
- L. Persano, A. Catellani, C. Dagdeviren, Y. Ma, X. Guo, Y. Huang, A. Calzolari, and D. Pisighnano, “Shear piezoelectricity in poly(vinylidenefluoride-co-trifluoroethylene): full piezotensor coefficients by molecular modeling, biaxial transverse response, and use in suspended energy-harvesting nanostructure”, Adv. Mater. 28, 7633 (2016).
- A. Catellani, A. Ruini, M. Buongiorno Nardelli, and A. Calzolari, “Unconventional co-existence of plasmon and thermoelectric activity in In:ZnO nanowires”, RSC Advances 5, 44865 (2015).
- A. Aliano, G. Cicero and A. Catellani "Origin of the accumulation layer at the InN/a-In2O3 interface", ACS Applied Materials & Interfaces 7, 5415 (2015).
- A. Calzolari, A. Ruini, and A. Catellani, “Transparent conductive oxides as near-IR plasmonic materials: the case of Al-doped ZnO derivatives”, ACS Photonics 1, 703 (2014).
- F. Fabbri, M. Villani, A. Catellani, A. Calzolari, G. Cicero, D. Calestani, G. Calestani, A. Zappettini, B. Dierre, T. Sekiguchi, G. Salivate, "Zn vacancy induced green luminescence on non-polar surfaces in ZnO nanostructures” Sci. Rep., 4, 5158 (2014).
- K. K. Korir, G. Cicero, and A. Catellani, "Piezoelectric properties of zinc oxide nanowires: An ab-initio study", Nanotechnology, 24, 475401 (2013).
- A. Calzolari, A. Ruini, and A. Catellani, “Anchor group versus conjugation: towards the gap-state engineering of functionalized ZnO(10-10) surface for optoelectronic applications”, J. Am. Chem. Soc. 133, 5893 (2011).
- A. Calzolari, G. Cicero, C. Cavazzoni, R. Di Felice, A. Catellani and S. Corni, “Hydroxyl-rich beta-sheet adhesion to the gold surface in water by first-principle simulations”, J. Am. Chem. Soc. 132, 4790 (2010).

Complete list of publications [list]