Regensburg 2013 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 57: Focused Session: Frontiers of Electronic Structure Theory 6 (jointly with HL and O)

TT 57.8: Talk

Thursday, March 14, 2013, 12:30–12:45, H36

Ab-initio transport calculations of functionalized graphene flakes — •Michael Walz, Alexei Bagrets, and Ferdinand Evers — Institut für Nanotechnologie, Karlsruher Institut für Technologie (KIT), D-76021 Karlsruhe, Germany

These days, nanoelectronics is focused on molecular systems such as single organic molecules, graphene ribbons, functionalized graphene flakes, carbon nanotubes.

In our project, we calculate the transmission and the local current density in graphene flakes which are functionalized by adsorbed atoms. We are especially interested in current patterns associated with the functionalized carbon atoms and the role of quantum interference effects.

Performing such calculations starting from first principles is challenging because of high computational costs. On this account, we work with the parallelized ab-initio framework FHI-aims, on top of which we implement our own transport calculations using non-equilibrium Green’s functions (NEGF) techniques with standard functionals [1,2]. Such ab-initio transport studies already exist for the field of Molecular Electronics. Our effort presents a first step towards the broader scope of meso-sized molecular materials in general.

[1] V. Blum et al., Comput. Phys. Commun. 180, 2175 (2009).

[2] A. Arnold et al., J. Chem. Phys. 126, 174101 (2007).