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

Ganna Gryn'ovaPauline J OllitraultClémence Corminbœuf
Published in: Physical chemistry chemical physics : PCCP (2018)
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.
Keyphrases
  • single molecule
  • solar cells
  • living cells
  • atomic force microscopy
  • density functional theory
  • molecular docking
  • clinical practice
  • molecular dynamics
  • molecular dynamics simulations