Charge Transport in Pentacene-Graphene Nanojunctions.
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of graphene strongly influence the transport in the nanojunctions. In particular, edge states in graphene electrodes with zigzag termination result in additional transport channels close to the Fermi energy, which deeply affects the conductance at small bias voltages. Investigating different linker groups as well as chemical substitution, we demonstrate how the transport properties are furthermore influenced by the molecule-lead coupling and the energy level lineup.
Institute of Theoretical Physics and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstrasse 7/B2, D-91058 Erlangen, Germany.
Ivan A
IA
Pshenichnyuk
Institute of Theoretical Physics and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstrasse 7/B2, D-91058 Erlangen, Germany.
Pedro B
PB
Coto
Institute of Theoretical Physics and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstrasse 7/B2, D-91058 Erlangen, Germany.
Susanne
S
Leitherer
Institute of Theoretical Physics and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstrasse 7/B2, D-91058 Erlangen, Germany.
Michael
M
Thoss
Landauer transport formalism; density functional theory; nanojunctions; pentacene−graphene; transport properties