Dresden 2017 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Organic Electronics and Photovoltaics III: Mobile and Trapped Charges (joint session CPP/DS/HL, organized by CPP)

CPP 21.5: Talk

Tuesday, March 21, 2017, 10:30–10:45, ZEU 260

Direct Au-C contacts based on biphenylene for single molecule transport — •Narendra P. Arasu and Héctor Vázquez — Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10/112, Prague, Czech Republic

Metal-molecule contacts strongly influence the mechanical, electronic and conducting properties of molecular junctions [1]. Here we use Density-Functional Theory (DFT) and Non-Equilibrium Green's Function (NEGF) methods to study biphenylene-based molecular circuits. We expect that at the Au surface the biphenylene molecule will break a weak intramolecular C-C bond and form covalent bonds to the substrate. Direct Au-C metal-molecule links were shown to be highly-conducting [2,3]. With these Au-C links to the substrate, we then consider several linker groups at the other end of the molecule, which is contacted by a Au tip. We calculate the mechanical properties of the junctions from tip approach trajectories and find that Au-C bonds are stable under the stress induced by the approaching tip. We then discuss the conductance of the junction focusing on the dependence of transport behaviour on linker chemistry.

[1] F. Schwarz et al., J. Phys.: Condens. Matter 26, 474201 (2014).

[2] Z. L. Cheng et al., Nat. Nanotechnol 6, 353-357 (2011).

[3] W. Chen et al., J. Am. Chem. Soc 133, 17160 (2011).