Disorder and dephasing effects on electron transport through conjugated molecular wires in molecular junctions
Nozaki, D., Gomes da Rocha, C., Pastawski, H. M., & Cuniberti, G. (2012). Disorder and dephasing effects on electron transport through conjugated molecular wires in molecular junctions. Physical Review B, 85, 155327. doi:10.1103/PhysRevB.85.155327
Published in
Physical Review BDate
2012Discipline
FysiikkaCopyright
© 2012 American Physical Society. Published in this repository with the kind permission of the publisher.
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.