Disorder and dephasing effects on electron transport through conjugated molecular wires in molecular junctions

Understanding electron transport processes in molecular wires connected between contacts is a central focus in the field of molecular electronics. Especially, the dephasing effect causing tunneling-to-hopping transition has great importance from both applications and fundamental points of view. We a...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-04, Vol.85 (15), Article 155327
Main Authors: Nozaki, Daijiro, Gomes da Rocha, Claudia, Pastawski, Horacio M., Cuniberti, Gianaurelio
Format: Article
Language:English
Subjects:
Condensed matter
Conductance
Density
Electron transport
Fluctuation
Transport
Wire
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Summary:Understanding electron transport processes in molecular wires connected between contacts is a central focus in the field of molecular electronics. Especially, the dephasing effect causing tunneling-to-hopping transition has great importance from both applications and fundamental points of view. We analyzed coherent and incoherent electron transmission through conjugated molecular wires by means of density functional tight-binding theory within the D'Amato-Pastawski model. Our approach can study explicitly the structure/transport relationship in molecular junctions in a dephasing environmental condition using only a single dephasing parameter. We investigated the length dependence and the influence of thermal fluctuations on transport and reproduced the well-known tunneling-to-hopping transition. This approach will be a powerful tool for the interpretation of recent conductance measurements of molecular wires.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.85.155327