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Updated: Feb 24, 2026

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Guidelines and diagnostics for charge carrier tuning in thiophene-based wires
Ganna Gryn'ova1, Pauline J Ollitrault1, Clémence Corminboeuf1
1Institut des Sciences et Ingénierie Chimiques, École polytechnique fédérale de Lausanne, CH-1015 Lausanne, Switzerland. clemence.corminboeuf@epfl.ch.
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.
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