UCL Promotors : Jean-Christophe Charlier and Gian-Marco Rignanese.
UCL Collaborators : Andrés Botello-Méndez, Xavier Declerck, Nicolas Leconte, Aurélien Lherbier, Sorin Melinte (ICTEAM).
External Collaborations : X. Blase and V. Olevano (Institut Néel, CNRS-Grenoble, FR), S. Roche (Catalan Institute of Nanotechnology, Barcelona, SP), C. Morari (National Institute for Research, Cluj, RO), A. Ferretti (Department of Materials, University of Oxford, UK), S. Sanvito (Trinity College, Dublin, IR), Simon Dubois (University of Cambridge, UK).
Funding : FNRS - Research Project, Graphene Flagship, ARC Graphene Stresstronics.
The aim of the present research project consists in understanding the quantum transport properties in molecules and nanostructures using advanced numerical techniques. Our simulations are based either on the ab initio description (DFT formalism within the Landauer-Buttiker approach and beyond) or on tight-binding models enriched by first-principles calculations (Kubo-Greenwood approach). Quantum transport is a very important subfield within nanoscience, studying the phenomenon of electronic motion through miniature electronic devices of transverse dimensions smaller than the electronic wavelength (e.g., quantum-point contacts, quantum wires, molecules,...). Theoretical research can make a decisive contribution by answering a number of important questions about electronic transport at the nanoscale, thus acting together with experimental measurements towards its fundamental understanding. At the nanoscale, a quantum treatment is essential. Furthermore, the small scale strongly enhances the importance of electron correlations and of the coupling to the nuclear motion (problem within non-equilibrium many-body physics). Consequently, the ultimate scientific objective of this project is the scientific development of truly predictive theory and simulation techniques for electronic quantum transport through molecular-scale nanostructures, taking full account of the effects of the electron-electron interaction, to allow them to be used for reliable interpretation of experiments and modelling of novel electronic devices.
References :
- Electronic and transport properties of nanotubes
J.-C. Charlier, X. Blase, and S. Roche
Reviews of Modern Physics 79, 677-732 (2007) - Electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules contacted
between Pt and Pd electrodes: First-principles study
C. Morari, G.-M. Rignanese, and S. Melinte
Phys. Rev. B 76, 115428:1-6 (2007) - Electronic Transport Properties of 1,1’-Ferrocene Dicarboxylic Acid Linked to Al(111) Electrodes
C. Morari, I. Rungger, A.R. Rocha, S. Sanvito, S. Melinte, and G.-M. Rignanese
ACS Nano 3, 4137-4143 (2009) - Electronic properties and quantum transport in Graphene-based nanostructures
S.M.-M. Dubois, Z. Zanolli, X. Declerck, and J.-C. Charlier
European Physical Journal B 72, 1-24 (2009) - Quantum transport in graphene nanoribbons: effects of edge reconstruction and chemical reactivity
S.M.-M. Dubois, A. Lopez-Bezanilla, A. Cresti, F. Triozon, J.-C. Charlier, and S. Roche
ACS Nano 4, 1971-1976 (2010). - Spin transport in carbon nanotubes with magnetic vacancy-defects
Z. Zanolli and J.-C. Charlier
Physical Review B 81, 165406 (2010) - Quantum spin transport in carbon chains
Z. Zanolli and J.-C. Charlier
ACS Nano 4, 5174-5180 (2010) - Damaging Graphene with ozone treatment : a chemically tunable metal-insulator transition
N. Leconte, J. Moser, P. Ordejon, H. Tao, A. Lherbier, A. Bachtold, F. Alsina, C.M. Sotomayor Torres,
J.-C. Charlier, and S. Roche
ACS Nano 4, 4033-4038 (2010). - Two-dimensional Graphene with structural defects: elastic mean free path, minimum conductivity, and
Anderson transition
A. Lherbier, S.M.-M. Dubois, X. Declerck, S. Roche, Y.M. Niquet, and J.-C. Charlier
Physical Review Letters 106, 046803 (2011).