Design, synthesis and characterization of molecular systems for light harvesting and charge separation

Abstract

Efficient light absorption and charge separation in molecular systems are crucial events in organic photovoltaic devices and photo-induced reactions, often performed by associations of electron Donor (D) and Acceptor (A) molecular units. We aim to build an interdisciplinary research team focused on the development and understanding of charge separating molecular systems using experimental and theoretical approaches. Based on Density Functional Theory (DFT) calculations and Time-Dependent (TD) DFT, we propose D-A molecular associations active as charge separation systems. We will also synthesize these molecular systems, prepare solid state heterojunctions (interpenetrating networks) and guest-host structures in mesoporous (organo) silicates. The structural properties of the materials will be characterized by, mainly, Nuclear Magnetic Resonance (NMR) spectroscopy and their electronic properties by (eletro)optical characterization methods. We aim to obtain designed D-A molecular systems that are chemically flexible (from the perspective of synthesis and structural manipulation) with high charge separation efficiency, as well as to understand the mechanisms that drive such charge separation. (AU)