Materials for frontier technology

High-performance computations are used to investigate and design materials whose special properties make them suitable for innovative technologies and devices.The present theoretical and computational research employes approaches which range from continuous models to atomistic simulations to explore the properties of these materials, aiming at understanding the reasons behind their functioning in complex environments, thus optimizing their exploitation. Fruitful collaborations with international experimental groups allow to validate simulations against materials and device characterizations.

  • Battery and energy materials
    Polymer-functionalized nanostructures based on layered materials are proposed as new electrodes for the next-generation Li Ion batteries with self-healing properties (EU Project Bat4ever 2020-2023); surfaces and nanostructures of reducible metal oxides are proposed for applications in the new hydrogen-based technologies for clean energy production and climate change mitigation.
  • Chalcogenides for memory devices and neuromorphic applications
    Microscopic electric transport models for amorphous chalcogenide phase-change materials and devices based on localised and extended states are carried out through the development of robust and efficient numerical procedures for the solution of sets of nonlinear differential equations of the hydrodynamic type.
  • Nanostructures for optoelectronic applications
    Quantum dots and atomic defects in semiconductors are explored as possible sources of single-photon emitters for photonic and optoelectronic applications. Complex processes such as nanostructure growth and catalysis on surfaces are also simulated.

Images adapted from ACS Applied Materials & Interfaces 12, 27682 (2020) and J. Comput. El. 19, 128 (2019).


Main collaborations: CNR Institute for Microelectronics and Microsystems (Bologna, Catania); University of Bologna, Dipartimento dell’Energia elettrica e dell’Informazione Marconi; Intel Corporation, (CA, USA).

People: Prof. R. Brunetti, Prof. A. Franchini, Prof. C. Jacoboni, Prof. R. Magri.

[Ultimo aggiornamento: 03/02/2021 13:38:05]