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Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires

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 frontier orbitals energy levels’ are 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.

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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, Accepted Manuscript
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    Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires

    G. Gryn'ova, P. Ollitrault and C. Corminboeuf, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP04295G

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