Publication

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

Anne-Clémence Corminboeuf, Ganna Gryn'ova, Pauline Jeanne Ollitrault
2017
Journal Articles

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.

Official source

https://infoscience.epfl.ch/entities/publication/b95278f8-92db-4f91-9f6a-d56ef22accc1

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Anne-Clémence Corminboeuf, Ganna Gryn'ova, Pauline Jeanne Ollitrault
2017
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/b95278f8-92db-4f91-9f6a-d56ef22accc1

About this result

Related concepts (12)

Molecular orbital theory

In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.

Hückel method

The Hückel method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations of atomic orbitals. The theory predicts the molecular orbitals for π-electrons in π-delocalized molecules, such as ethylene, benzene, butadiene, and pyridine. It provides the theoretical basis for Hückel's rule that cyclic, planar molecules or ions with π-electrons are aromatic.

Cell junction

Cell junctions or junctional complexes, are a class of cellular structures consisting of multiprotein complexes that provide contact or adhesion between neighboring cells or between a cell and the extracellular matrix in animals. They also maintain the paracellular barrier of epithelia and control paracellular transport. Cell junctions are especially abundant in epithelial tissues. Combined with cell adhesion molecules and extracellular matrix, cell junctions help hold animal cells together.

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2009