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

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.


Published in:
Physical Chemistry Chemical Physics, 19, 23254-23259
Year:
2017
Publisher:
Cambridge, Royal Soc Chemistry
Keywords:
Laboratories:




 Record created 2017-08-05, last modified 2018-03-17


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