NKEK13019U  Molecular Electronics Theory

Volume 2018/2019

MSc Programme in Chemistry
MSc Programme in Nanoscience


The chemistry and physics of molecular transport junctions is introduced with an emphasis on molecular structure, bonding, and electrostatics. The two transport regimes, coherent and incoherent, are defined. Focus is on the coherent transport regime and the Landauer equation, which describes coherent current through a junction. Vibrational effects, and other physics beyond the Landauer equation such as switching and the Kondo resonance are discussed briefly. Marcus electron transfer theory is discussed and contrasted with electron transmission.

A detailed derivation of the Landauer equation is given, with an emphasis on physical assumptions. To do this, non-equilibrium Green’s functions and the Keldysh contour in the complex time plane are introduced. 

Learning Outcome

After this course you can

- predict electronic coupling through a molecule based on its structure.

- define Hamiltonians and spectral functions of a molecular transport junction based on its geometry.

- calculate the transmission function of a molecular transport junction.

- connect electronic coupling through a molecule to the features of its transmission function.

- design molecular transport junctions with desired transport properties.

- compare electron transfer to electron transmission.

[- derive dynamic expectation values of quantum mechanical observables using non- equilibrium Green’s functions.] 

Lectures, exercises, computer exercises and mini project
7,5 ECTS
Type of assessment
Oral examination, 30 min (no preparation time)
Mandatory in-class presentation and written report.
All aids allowed
Marking scale
passed/not passed
Censorship form
No external censorship
several internal examiners

Same as ordinary exam

Criteria for exam assesment

See the course description

  • Category
  • Hours
  • Lectures
  • 42
  • Theory exercises
  • 28
  • Practical exercises
  • 28
  • Exam
  • 0,5
  • Preparation
  • 107,5
  • Total
  • 206,0