Nanoelectronics DFT calculations for graphene and other 2D crystals: defects, adsorbates and spin-proximity

The goal of this project is to model the influence of defects, adsorbates and the substrate on the spin properties of 2D crystals such as graphene, MoS2 and related materials, combining density functional theory (DFT) calculations with other approaches. The thesis underlying this project is that 2D crystals are all surface, which in principle should make them very sensitive to the presence adsorbates. 

More specifically, we shall focus on the following problems: 

  * Influence of chemisorbed atomic hydrogen on the spin lifetime and spin Hall of transport electrons in graphene, because of the enhancement of spin orbit coupling.

  * Enhancement of the spin relaxation in graphene due to spin scattering with chemisorbed atomic hydrogen.

  * Study of the electronic properties of multilayers that combine ferromagnetic materials and two dimensional crystals, looking both for spin proximity effect and Landau quantization, and how these reflect in transport properties.


image: credit Jhon W. González