Tuning the electron transport of molecular junctions by chemically functionalizing anchoring groups: First-principles study

Tsukamoto, S.; Blügel, S.; Caciuc, V.; Atodiresei, N.

doi:10.1103/PhysRevB.85.245435

Journal Article

Tuning the electron transport of molecular junctions by chemically functionalizing anchoring groups: First-principles study

Tsukamoto, S.FZJ* ; Caciuc, V.FZJ* ; Atodiresei, N.FZJ* ; Blügel, S.FZJ*

2012
APS College Park, Md.

Physical review / B 85(24), 245435 (2012) [10.1103/PhysRevB.85.245435]

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Please use a persistent id in citations: http://hdl.handle.net/2128/10859 doi:10.1103/PhysRevB.85.245435

Abstract: In this first-principles study, we present density-functional calculations of the electronic structures and electron transport properties of organic molecular junctions with several anchoring groups containing atoms with different electronegativities, i.e., benzenediboronate (BDB), benzenedicarboxylate (BDC), and dinitrobenzene (DNB) molecular junctions sandwiched between two Cu(110) electrodes. The electronic-structure calculations exhibit a significant difference in the density of states not only at the anchoring groups but also at the aromatic rings of the molecular junctions, suggesting that the electron transport is specific for each system. Our transport calculations show that the BDB and DNB molecular junctions have finite electron transmissions at the zero-bias limit while the BDC molecular junction has a negligible electron transmission. Moreover, for the BDB and DNB systems, the electron transmission channels around the Fermi energy reveal fingerprint features, which provide specific functionalities for the molecular junctions. Therefore, our theoretical results demonstrate the possibility to precisely tune the electron transport properties of molecular junctions by engineering the anchoring groups at the single-atom level.

Keyword(s): J

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Physics, Condensed Matter

Note: The authors acknowledge the help of T. Ono from Osaka University for providing the electronic structure calculation code and for fruitful discussion. This work is supported in part by the Strategic German-Japanese Cooperative Program of Deutsche Forschungsgemeinschaft (DFG) and Japan Science and Technology Agency (JST), and by DFG Priority Program SPP1243. A part of the computations presented in this paper were carried out using the supercomputer JUGENE at Julich Supercomputing Centre, Forschungszentrum Julich.

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