Organic Semiconductors
Organic conjugated materials (small molecules and polymers) are increasingly used as semiconductors in electronic applications such as light-emitting diodes, solar cells, transistors or sensors. In particular, the (Organic) OLED technology has turned into a phenomenal success but is still in the search for better candidates as light emitters.
At CMN, we perform DFT (Density Functional Theory) calculations to screen potential candidates for various applications and to estimate molecular parameters controlling key processes in devices, such as charge, exciton, or heat transport. In absence of crystalline structure, the molecular packing is predicted with the help of force-field simulations. The statistical fluctuations of the molecular parameters induced by thermal disorder (i.e., phonons) are also addressed by coupling DFT to Molecular Dynamics simulations.
These parameters are next used as input in quantum dynamics approaches based on Model Hamiltonians to estimate for instance charge mobility or exciton diffusion length.