Speaker
Karim Elgammal
(KTH - Department of Materials and Nano Physics)
Description
Graphene has many interesting physical properties. Here, we are interested in
investigating the possibility of using graphene as a humidity sensor. The graphene-
water interaction has been evaluated using density functional theory (DFT). We have
used the Quantum Esspresso as well as ELK (in elementary stage calculations)
electronic structure codes. We report results where we have modeled single water
molecules as well as a monolayer of water on the surface of graphene and evaluated
the changes in the electronic structure of the graphene in the presence of water. We
have utilized those high performance computing electronic structure enabled codes
to be able to investigate such complicated systems in a speedy, accurate and efficient
way taking advantage of optimized linear algebra libraries. This work is done in
collaboration with experimentalists at KTH Royal Institute of Technology.
Author
Karim Elgammal
(KTH - Department of Materials and Nano Physics)
Co-authors
Delin Anna
(KTH)
Lars Bergqvist
(KTH)
Mikael Råsander
(KTH)
