Density functional theory simulation and interpretation of inelastic electron tunneling spectra of molecular junctions: from model to complex systems.
(2014)
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- Authors
- Supervisors
- Champagne , Benoît
- Abstract
- Using molecules to mimic the behavior and the functions of electronic components offers a broad potential towards the miniaturization of the electronic devices. The integration of such molecular components into nanoelectronic devices requires however a careful design to combine with their synthesis, preparation, and characterization. Understanding the physical phenomena at the nanoscale is another challenge to meet, where numerical simulations are very useful. The Inelastic Electron Tunneling (IET) spectroscopy is one of these nanoscale-oriented techniques. It can probe the structure of single molecules sandwiched between metallic electrodes by detecting the inelastic interactions between the tunneling electrons and the vibrational modes of the molecule. This thesis deals with the simulation of IET spectra of these molecular junctions by relying on a Green’s function approach combined with quantum chemistry calculations performed at the density functional theory level of approximation and with the analysis of the vibrational signatures in order to unravel their structural and electronic characteristics. In particular, this thesis considers systems of increasing complexity, starting from model dithiol-terminated compounds and going towards molecular switches, π-conjugated oligomers, and fullerene derivatives.
- Affiliations
UNamur SCHI_GPTS (groupe de chimie physique, théorique et structurale) UNamur Ecole doctorale en sciences
Citations
Ségerie, A. (2014). Density functional theory simulation and interpretation of inelastic electron tunneling spectra of molecular junctions: from model to complex systems. https://hdl.handle.net/2078.5/193635