Charge Transport in Pentacene-Graphene Nanojunctions

Ivan A. Pshenichnyuk, Pedro B. Coto, Susanne Leitherer, Michael Thoss

Research output: Contribution to journalJournal articleResearchpeer-review


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.
Original languageEnglish
JournalJournal of Physical Chemistry Letters
Issue number5
Pages (from-to)809-814
Publication statusPublished - 2013
Externally publishedYes


  • Energy and Charge Transport
  • Energy Conversion and Storage


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