Development of a multiscale theoretical method for the investigation of semiconductor/molecule/polymer interfaces playing a key role in bulk-heterojunction solar cells. In particular, ISM collaborated to the harmonization of the multiscale framework, aimed at the seamless connection between high-level (DFT) and low-level (Montecarlo and model-potential) simulations, and performed ab initio simulation of the optoelectronic properties of promising multicomponent oxide/molecule/polymer systems.

Thematic Area:Energy
Financing body:IIT
Starting yer:2010
End year:2013
Call:IIT SEED 2009
Acronym:POLYPHEMO
Title:POLymer based hYbrid nanomaterials for PHotovoltaics: improving Efficiency by theoretical Modeling
Budget ISM (k€):100
Role ISM:Team Member
Referent ISM:Giuseppe Mattioli
Other ISM staff involved:Francesco Filippone, Paola Alippi
laboratoriy:Theory and Simulation Laboratory