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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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Publication details

The article was received on 26 Jun 2017, accepted on 04 Aug 2017 and first published on 04 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP04295G
Citation: Phys. Chem. Chem. Phys., 2017,19, 23254-23259
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    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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