Theoretical and Computational Nanosiences Group

Research Activities

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Graphene Electronics and Spintronics

The goal is to explore the quantum transport properties in chemically and mechanically modified forms of graphene-based materials and devices. This includes the study of mobility gaps, localization phenonema, decoherence mechanisms and spin-dependent transport features.

Carbon Nanotubes and Nanoresonators

The coupling between nanotubes vibrations and transport is investigated, based on the development of innovative approaches combining molecular dynamics and real space transport algorithms (Kubo-Greenwood).

Topological Insulators-TI

The objective of the group is to develop realistic models of TI, accounting the strong spin-orbit interaction, and to explore the exotic transport properties of surface states in 2D and ·3D models, in presence of chemical and topological disorders. The assessment of the topological invariance robustness against material imperfections, interface geometries and external influences is targeted.

Multsicale Quantum Simulation of Nanodevices

One aims at establishing state-of-the-art multiscale simulation methodologies for nanodevices, bridging state-of-the-art first principles methods to compact models in the field of Information and Communication Technologies. This includes the understanding and control of Schottky-Barrier field effects devices, spindevices and thermoelectrics.