Charge Transfer and Transport Processes in Molecule-Substrate Systems: A Theoretical Perspective

• Pedro B. Coto (Materials Physics Center (CFM), Spanish National Research Council (CSIC) and Donostia International Physics Center (DIPC))

Understanding the mechanisms of electron transfer and transport processes (ET) is instrumental to develop nanoelectronic devices with tailored properties. In this respect, theory and simulation play a fundamental role assisting the interpretation of experimental results and providing information on the ET mechanism that cannot be easily obtained from experiments. In this talk, I will present an overview of our recent results in the simulation of ET processes in novel materials with applications to nanoelectronics and organic photovoltaics. Specifically, I will discuss i) the dynamics of electron injection processes in organic molecules adsorbed at metal surfaces, ii) charge transport processes in single molecule junctions, and iii) the dynamics of intramolecular singlet fission in pentacene dimers covalently bonded to conjugated linkers.