ROBERT Vincent

Electronic Transport through Spin Versatile Molecules: A Multi-Scale Approach


A breakthrough research in the area of electronics includes the implementation of molecule-based spintronics, whose basis is to use the unique properties of individual molecules arranged in specific supramolecular assemblies to perform intricate physical tasks. In the project presented herein, we aim at examining the electronic structure, assembly process and transport properties of spin crossover compounds acting as a junction between electrodes, in order to complement and stimulate the current experimental studies on Fe(II) ion- based architectures.

Based on a multi-scale bottom-up strategy, we intend to analyze the electronic structures and spin states of these spin-versatile molecules and their ultimate control when contacted to electrodes. Being at the crossroad of applied and fundamental researches, the project relies on demanding calculations, the accuracy of which should discriminate between close-in-energy states, properly incorporate electronic correlation effects, and account for the transport properties at the molecular level.

The project is in essence innovative, ambitious and of multiscalar nature since it encompasses the description of local effects, best treated by quantum chemistry method, the long-range and interface phenomena accounted for by periodic density functional theory, and finally the non-equilibrium properties.