A simple theoretical model to study the voltage dependence of the electronic structure of phenyl ethylene oligomers.

Abstract:

:Although very few measurements have appeared in the open literature and there seems to be a controversy about the existence of the NDR phenomenon in molecules, the prospects of building such systems have attracted significant attention. In the work reported in this paper we used a model based on DFT calculations of the electronic structure of the 2'-amino-4,4'-di(ethynylphenyl)-5'-nitro-1-benzenethiolate molecule (previously reported to exhibit NDR behavior) in a capacitor-like electric field that mimics the potential spatial profile of the junction. Our results suggest that in these systems, there seems to be a correlation between a substantial charge density rearrangement of the neutral bridge at a threshold voltage and the NDR behavior observed in previous experiments. Our results highlight the importance of inclusion of the field in the study of electrified interfaces. We applied this model to a fluorine-substituted conjugated diethynylphenyl molecule and found that these calculations predict similar behavior. Results based on extended system calculations, including electrode-molecule interactions, confirm the validity of the model based on the isolated molecule and suggest the use of these simple models to rationally design molecular devices with similar switching characteristics.

journal_name

Ann N Y Acad Sci

authors

Simón-Manso Y,Gonzalez C,Mujica V,Aray Y,Marquez M

doi

10.1196/annals.1292.004

subject

Has Abstract

pub_date

2003-12-01 00:00:00

pages

68-81

eissn

0077-8923

issn

1749-6632

journal_volume

1006

pub_type

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