Research
My research deals with the theoretical and computational investigation of the relationships between structure, properties and functionality in organic materials for advanced applications.
Here is a non exhaustive list of systems and phenomena of interest, and investigation techniques.
Organic semiconductors
Charge transport
We investigate intrinsic (lattice thermal vibrations) and extrinsic (defects, impurities) forms of energetic disorder and their effect on the motion of charge carriers in ordered and disordered organic solids. Our goal is to derive rational design rules for new high-mobility molecular semiconductors.
Molecular Doping
Electrical doping with molecular impurities are key for efficient and stable organic electronic devices. Our research aims at resolving fundamental open questions concerning the mechanism for molecular doping, addressing collective electrostatic and screening phenomena by means of many-body ab initio techniques and mesoscale models.
Photovoltaics
We give our little contribution to make the dream of getting clean energy out of inexpensive plastic materials come true. By investigating the energetics of electronic excitations and energy loss phenomena, we come up with fundamental insights on the separation of light-induced charges, proposing rational design rules and novel mechanisms for more efficient organic solar cells.
Methodologies
Multiscale modeling
We bridge length and time scales of electronic processes in organic materials by means of a synergistic combination of theoretical and computational techniques. Our toolbox includes molecular dynamics, state-of-the-art ab initio methods, mesoscale electrostatic techniques and model hamiltonians, in order to describe macroscopic phenomena starting from first principle inputs.
Atomistic polarizable models
We develop classical models for the description of electrostatic interactions in polarizable molecular systems. Our techniques allow for an accurate description of the dielectric properties and of the energy landscape of charge and energy carriers. We are the lead developers of the MESCal code.
Our models have been coupled to many-body ab initio methods (Fiesta code), for which they provide classical (MM) embedding.