Transport in molecular junctions

We simulate the I/V curves of molecular junctions within a Density Functional Theory formalism coupled to Green functions in order to understand the fundamentals of transport across molecules in the coherent regime and the role played by parameters such as the molecular size, the nature of the contact geometry, the electronic structure of the molecule, and various derivatization patterns.

In particular, we aim at designing molecules to open the way to functional molecular junctions exhibiting rectification or switching properties.

We also investigate the way the Coulomb blockade regime can be depicted from quantum-chemical calculations.

Calculated transmission probability of a model molecular junction (C. Van Dyck et al)

FulleropyrrolidineEnd-Capped Molecular Wires for Molecular Electronics – Synthesis,Spectroscopic, Electrochemical and Theoretical Characterization.

J.K. Sorensen, J. Fock, A.H.Pedersen, A.B. Petersen, K. Jennum, K. Bechgaard, K. Kilsa, V. Geskin, J.Cornil, T. Bjornholm, M.B. Nielsen.

Journalof Organic Chemistry 76 (2011) 245-263.

Photo-ModulableMolecular Transport Junctions based on Organometallic Molecular Wires.

Meng, Y.M.Hervault, L. Norel, K. Costuas, C. Van Dyck, V. Geskin, J. Cornil, H.H. Hng, S.Rigaut, X. Chen.

Chemical Science 3 (2012) 3113-3118.

ElectronTransfer Through a Single Barrier Inside a Molecule for Weak and IntermediateCoupling.

Stadler, J. Cornil, V. Geskin.

Journal of Chemical Physics 137 (2012) 074110.

Bonding and Transport Properties of Fullerene andFullerene Derivatives in Break-Junction Geometries.

Lörtscher, V.Geskin, B. Gotsmann, J. Fock, J. Kryger Sörensen, T. Björnholm, J. Cornil,H.S.J. van der Zant, H. Riel.

Small 9 (2013) 209-214.

Impact of Derivatization on ElectronTransmission Through Dithienylene-Based Photoswitches in Molecular Junctions.

C.Van Dyck, V. Geskin, A.J. Kronemeijer, D.M. de Leeuw, J. Cornil.

Physical Chemistry Chemical Physics15 (2013) 4392-4404.