Design of graphene-based materials for use in atomic-scale electronic devices

Graphene is a 2D carbon-based material whose unique properties are extremely promising for the development of new nanoelectronic devices. Furthermore, graphene's electronic properties are highly tunable by modifications on its atomic or chemical configuration.

The main objective of this project is to contribute to the atomic level understanding of the electronic processes occurring in graphene using quantum chemistry. With this aim, ab initio simulations (DFT) of electronic properties will be performed using powerful supercomputing resources. The project will allow to study different atomic scale effects, such as the influence of dopants on the stability and spin properties.