Unconventional current scaling and edge effects for charge transport through molecular clusters
Obersteiner, Veronika (Technische Universität Graz)
Huhs, Georg (Barcelona Supercomputing Center)
Papior, Nick (Institut Català de Nanociència i Nanotecnologia)
Zojer, Egbert (Technische Universität Graz)

Data:	2017
Resum:	Metal-molecule-metal junctions are the key components of molecular electronics circuits. Gaining a microscopic understanding of their conducting properties is central to advancing the field. In the present contribution, we highlight the fundamental differences between single-molecule and ensemble junctions focusing on the fundamentals of transport through molecular clusters. In this way, we elucidate the collective behavior of parallel molecular wires, bridging the gap between single molecule and large-area monolayer electronics, where even in the latter case transport is usually dominated by finite-size islands. On the basis of first-principles charge-transport simulations, we explain why the scaling of the conductivity of a junction has to be distinctly nonlinear in the number of molecules it contains. Moreover, transport through molecular clusters is found to be highly inhomogeneous with pronounced edge effects determined by molecules in locally different electrostatic environments. These effects are most pronounced for comparably small clusters, but electrostatic considerations show that they prevail also for more extended systems.
Ajuts:	European Commission 676598 Ministerio de Economía y Competitividad SEV-2013-0295
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Matèria:	Molecular electronics ; Ballistic transport ; Collective electrostatic effects ; Molecular clusters ; Density functional theory ; Dipoles
Publicat a:	Nano letters, Vol. 17, issue 12 (Dec. 2017) , p. 7350-7357, ISSN 1530-6992

DOI: 10.1021/acs.nanolett.7b03066
PMID: 29043825

8 p, 4.5 MB

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