Devices and functional materials

D. Prezzi, C. Cardoso, A. Ferretti, D. Varsano, A. Calzolari, A. Catellani, V. Bellini, F. Tavanti, P. D’Amico.

Advanced simulations are applied to the description of electronic, optical and magnetic properties of functional materials.

A particular interest is devoted to the light-matter interaction and to the description of excited states and more generally of the response of these systems to optical and electronic perturbations underlying the operation at the nanoscale of optoelectronic, photocatalytic and photovoltaic devices. Large scale DFT and beyond-DFT simulations are employed to study the magnetic coupling of spin molecular interfaces for future operational spintronic devices and the interaction of molecules with surfaces to identify optimized surface / molecule combinations for a better functionality of molecular machines.

There is also interest in the study of artificially structured 2d materials, known as metasurfaces, capable of operating on electromagnetic degrees of freedom (amplitude, phase and polarization) in a highly unconventional way. In particular, the focus is on the development by inverse design techniques of tunable chiral metasurfaces of interest in the field of (bio) chemical sensing.

Selected Publication

Ferromagnetic and antiferromagnetic coupling of spin molecular interfaces with high thermal stability,
G. Avvisati, C. Cardoso, D. Varsano, A. Ferretti, P. Gargiani, and M.G. Betti,
Nano Letters 18 (4), 2268-2273 (2018); doi: 10.1021/acs.nanolett.7b04836

Hyperbolic Metamaterials with Extreme Mechanical Hardness,
A. Calzolari, A. Catellani, M. Buongiorno Nardelli, and M. Fornari,
Adv Opt Mat (0), 2001904 (2021); doi: 10.1002/adom.202001904

Adsorption and Motion of Single Molecular Motors on TiO2(110),
P. Jacobson, D. Prezzi, D. Liu, M. Schied, J.M. Tour, S. Corni, A. Calzolari, E. Molinari, and L. Grill,
J. Phys. Chem. C 124 (45), 24776-24785 (2020); doi: 10.1021/acs.jpcc.0c07065

Intrinsic edge excitons in two-dimensional MoS_2,
P. D’Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari and E. Molinari,
 Phys Rev B 101, 161410(R) (2020); doi: 10.1103/PhysRevB.101.161410

Hierarchical Short- and Medium-Range Order Structures in Amorphous GexSe1–x for Selectors Applications,
F. Tavanti, B. Dianat, A. Catellani, and A. Calzolari,
ACS Applied Electronic Materials 2, 2961-2969 (2020); doi: 10.1021/acsaelm.0c00581