Modeling level alignment at interfaces in molecular junctions

Jose Celis Gil

Research output: ThesisDissertation (TU Delft)

29 Downloads (Pure)


Molecular devices are planned as alternative solutions for heat dissipation problems and reliable fabrication of nano-scale devices. However, it also opens up possibilities of combining many other degrees of freedom into functional device design. While they introduce interesting opportunities for study, they also demand a versatile, scalable toolset. In this thesis we calculate the electronic transport through molecular devices using the DFT+NEGF technique. We model the interaction of the molecule with the electrodes surfaces taking into account different facts such as the gap reduction produced by the charge polarization on metallic surfaces, the spin states of the molecule and the hydrophilicity of the leads. We hope our contribution helps to improve the functional single molecule devices design.
Original languageEnglish
Awarding Institution
  • Delft University of Technology
  • van der Zant, H.S.J., Supervisor
  • Thijssen, J.M., Advisor
Award date2 Nov 2017
Print ISBNs978-90-8593-322-9
Publication statusPublished - 2017


  • Molecular Electronics
  • Single-Molecule Junction
  • Green’s Function
  • DFT
  • level alignment


Dive into the research topics of 'Modeling level alignment at interfaces in molecular junctions'. Together they form a unique fingerprint.

Cite this