Quantum Transport Properties of Pi-Conjugated Linear Molecular Junctions
Daniel Hernangomez-Perez a, Suman Gunasekaran b, Iryna Davydenko c, Seth Marder c, Ferdinand Evers a, Latha Venkataraman b d
a Institute of Theoretical Physics, University of Regensburg, D-93050 Regensburg, Germany
b Department of Chemistry, Columbia University, US, Broadway, 3000, New York, United States
c School of Chemistry & Biochemistry, Georgia Institute of Technology, US, Georgia 30332-0400, United States
d Department of Applied Physics and Applied Mathematics, Columbia University, US, Broadway, New York, United States
Materials for Sustainable Development Conference (MATSUS)
Proceedings of nanoGe Fall Meeting 2018 (NFM18)
S5 Charge Carrier Dynamics at the Nanoscale
Torremolinos, Spain, 2018 October 22nd - 26th
Organizers: David Egger, Arjan Houtepen and Freddy Rabouw
Oral, Daniel Hernangomez-Perez, presentation 212
DOI: https://doi.org/10.29363/nanoge.nfm.2018.212
Publication date: 6th July 2018

We report recent experimental and theoretical results for molecular junctions based on \pi conjugated wires. These wires represent a class of linear molecules whose transport properties can be understood in the framework of the topological Su-Schrieffer-Heeger model for polyacetylene. We present an in-depth theoretical analysis based on tight-binding and ab-initio simulations of their coherent transport properties and show that, under certain conditions and depending on the chain parity (even /odd) and length, the conductance at the Fermi level can depend very weakly or even increase with the wire length. For short odd chains, we also provide experimental evidence of the role of the external environment in their charge transport properties: we study conductance trends in single-molecular junctions of polymethine dyes and prove that the trends can also be altered by the choice of the embedding solvent. Overall, our results suggest a way of enabling efficient electron transport at the nanoscale with one-dimensional wires.Iryna Davydenko

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