Theory and Simulation of Organic Functional Materials

Research topics

We investigate a broad spectrum of fundamental phenomena (regarding the electronic, excitonic, vibrational and dielectric properties) that underpin the application of organic materials in areas like flexible electronics, photonics, and energy technology. We are specialized in the theory, modelling and simulation of functional materials made of organic molecules and polymers. We combine complementary classical and quantum techniques in a multiscale framework, bridging the rigorous approach of physical sciences with the ambition to quantitatively describe the chemical and structural complexity of real-world materials and devices.
See below to learn more about our main research lines and expertise’s.

Charge transport

We investigate the fundamental mechanics of charge transport in organic materials, addressing the critical role of energetic disorder, lattice vibrations and Coulomb interactions in both pristine and doped semiconductors. We are thrilled by the complex physics realized in Organic Mixed Ionic-Electronic Conductors (OMIECs), an emergent class of materials that transport both electrons and ions. This unique characteristic makes OMIECs highly promising for applications in thermoelectricity, bioelectronics, and neuromorphic computing. Our research aims at deriving rational design rules to optimize transport properties, but also at unraveling the rich many-body physics emerging at high charge and ion density.

Photovoltaics

Our research contributes to realize the vision of generating clean energy from inexpensive, flexible organic materials. By investigating the electronic excitations in complex molecular systems, we provide fundamental insights into light-induced charge separation and energy loss phenomena. This work enables the proposal of rational design principles and novel mechanisms for highly efficient organic solar cells.

Multiscale modeling

We are specialized in the description of electronic phenomena in organic materials by means of a synergistic combination of theoretical and computational techniques covering and bridging different length and time scales. Our toolbox integrates molecular dynamics, many-body ab initio methods, mesoscale electrostatic techniques and model Hamiltonians to describe macroscopic phenomena starting from first principles inputs. 

We develop classical models to accurately describe long-range electrostatic phenomena in polarizable molecular systems and investigate their critical impact on the energy landscape of charge and energy carriers. Our atomistic polarizable models are coupled to many-body ab initio methods (GW and Bethe-Salpeter formalisms), acting as an embedding environment within a multiscale quantum/classical (QM/MM) methodology. This allows a cost-effective, accurate and insightful description of electronic excitations in complex molecular materials.