Modeling level alignment at interfaces in molecular junctions

Modeling level alignment at interfaces in molecular junctions

Celis Gil, J.A. (TU Delft QN/Thijssen Group)

van der Zant, H.S.J. (promotor)
Thijssen, J.M. (copromotor)

Delft University of Technology

2017-11-02

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.

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

https://doi.org/10.4233/uuid:792fc17c-d68f-480a-b797-e7750879f4a2

978-90-8593-322-9

Institutional Repository

doctoral thesis

© 2017 J.A. Celis Gil