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Issue 34, 2017
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Guidelines and diagnostics for charge carrier tuning in thiophene-based wires

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Abstract

Reported experimental trends in charge carrier tuning in single molecule junctions of oligothiophene-based wires are rationalized by means of frontier molecular orbital theory. The length and substituent effects on the energy levels of the frontier orbitals have been shown to translate to the computed transmission spectra – with a caveat of the role of the linker group. The resulting transport (charge carrier) type – n- (electrons) or p- (holes) – is easily identifiable from the in silico charge transfer trends.

Graphical abstract: Guidelines and diagnostics for charge carrier tuning in thiophene-based wires

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Supplementary files

Article information


Submitted
26 Jun 2017
Accepted
04 Aug 2017
First published
04 Aug 2017

Phys. Chem. Chem. Phys., 2017,19, 23254-23259
Article type
Paper

Guidelines and diagnostics for charge carrier tuning in thiophene-based wires

G. Gryn'ova, P. J. Ollitrault and C. Corminboeuf, Phys. Chem. Chem. Phys., 2017, 19, 23254
DOI: 10.1039/C7CP04295G

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