SPP 1243:  Quantum Transport at the Molecular Scale

Molecular Electronics is recognised as a key candidate to succeed the silicon based technology once we have arrived at the end of the semiconductor roadmap. The use of organic molecules in nanoscale nonlinear circuits offers many opportunities for new types of devices, which will differ in fabrication, functionality, and architecture. But even the fundamental question how electrical current flows across a single molecule is not satisfactorily understood. The common goal of this Priority Programme is to strengthen the obligatory fundamental research activity in the field by combining different theoretical approaches, experimental techniques and to develop a full physical picture of molecular-scale charge transport.
Funding will be provided for the following subtopics:
(1) Molecular junction experiments: Different techniques to contact molecules have to be further developed, improved and calibrated. In addition, new experimental probes and additional control parameters are requested, in order to understand the detailed mechanisms of quantum molecular transport.
(2) Scanning-probe experiments with molecules on surfaces: Experiments are requested, which correlate detailed spatial information with electronic transport properties.
(3) Hybrid structures and biomolecules: bio-inspired routes to molecular self-assembly are of interest and their link to electronic functionality.
The ultimate theoretical goal is to devise new concepts and to design a computational machinery that allows for a quantitative prediction of electronic transport properties of individual molecules contacted to electrodes/substrates of a given material. This include on the analytical side, model-based approaches familiar from mesoscopic physics and theoretical chemistry and first-principle-based atomistic simulations to quantum transport to feed the model calculations and to achieve a predictive power relevant to experiment.

DFG Programme Priority Programmes

International Connection Israel, Spain, Switzerland

• Ab-initio studies of single-molecule contacts: mechanical, electric, and thermoelectric properties (Applicant Pauly, Fabian )
• Adiabatic time-dependent transport through single molecule transistors: interaction- and higher-order tunneling effects (Applicant Splettstößer, Janine )
• BITT - Bremen Initiative on Time-dependent Transport: Atomistic approaches towards photo-induced quantum transport dynamics across single molecules (Applicants Frauenheim, Thomas ;  Niehaus, Thomas )
• Charge and heat transport through molecules: The role of coherent excitations, molecular wire heat ratchets, shot noise for heat and charge, thermoelectric phenomena, electron-phonon interaction, vibrational modes, exciton-assisted transport (Applicant Hänggi, Peter )
• Charge transfer through molecular junctions with superconducting electrodes (Applicant Ankerhold, Joachim )
• Charge transport through individual perylene-bisimide DNA aggregates using single-walled carbon nanotubes as contact leads (Applicants Strunk, Christoph ;  Wagenknecht, Hans-Achim )
• Charge Transport through Perylene Bisimide Molecular Junctions at Electrified Solid/Liquid Interfaces III (Applicants Wandlowski, Thomas ;  Würthner, Frank )
• Coordination action in the Priority Program 1243 (Applicant Frauenheim, Thomas )
• Describing the spin-polarized transport in molecular junctions by ab-initio calculations (Applicant Wortmann, Daniel )
• Differential conductance measurements of single test molecules on various supports by lowtemperature STM to quantify the influence of molecule-support and inter-molecular interactions on a molecular electronic system (Applicant Nilius, Niklas )
• Dynamical phenomena in transport through single molecules: transients, noise and dissipation (Applicant Schmitteckert, Peter )
• Effects of time-dependent perturbations on the electron transport through single molecules (Applicant Kleinekathöfer, Ulrich )
• Fabrication of well-defined nanoscale electrodes for stable and reproducible contacts to small molecular ensembles (Applicant Erbe, Artur Philipp Nikolaus )
• Iterative path-integral simulations of molecular quantum transport (Applicant Egger, Reinhold )
• Local control of the conductivity of single atoms and molecules probed by scanning tunneling microscopy and spectroscopy (Applicant Wahl, Peter )
• Magnetic States in Double Metal Ion Single-Molecule Junctions (Applicants Ruben, Mario ;  Weber, Heiko B. )
• Mechanismus of vibrational assisted electronic transport through single paraphenyl molecules investigated by electron and light sprectroscopy (Applicant Pascual, Jose Ignacio )
• Modification of DNA towards high conductance and transport measurements with controllable electrodes (Applicants Erbe, Artur Philipp Nikolaus ;  Marx, Andreas ;  Scheer, Elke )
• Molecular Circuits for Optoelectronics utilizing Carbon Nanotubes (Applicant Holleitner, Alexander Walter )
• Molecular transport through single molecules between eplitaxially grown contacts (Applicants Butenschön, Holger ;  Pfnür, Herbert )
• Multiscale modeling and simulation of molecular devices and systems (Applicant Lugli, Paolo )
• Novel Quantum Transport Phenomena in Molecular Junctions (Applicant von Oppen, Felix )
• Quantum Transport in DNA-based molecular wires: Towards a realistic description of charge transport and dynamics in complex molecular systems (Applicants Cuniberti, Gianaurelio ;  Elstner, Marcus )
• Signatures of the individual properties of single molecules in their transport characteristics: magnetism, pi-stacking, light emission (Applicant Evers, Ferdinand )
• Structural and electron transport investigations of functionalized carboxylic acids on Cu(110)-surfaces: experimental and ab initio studies (Applicant Karthäuser, Silvia )
• The electronic transport in single molecules, linked between a metallic substrate and a SNOM tip, will be studied by inelastic scattering methods (Applicant Reichert, Joachim )
• The implementation of force detection in experiments on electron transport through single molecules (Applicant Repp, Jascha )
• Theory and simulation of vibrationally inelastic electron transport through molecular bridges (Applicant Domcke, Wolfgang )
• Tunable transport by controlling the structure of a STM molecular junction:synchronizing theory and experiments. (Applicants Cuniberti, Gianaurelio ;  Rohlfing, Michael ;  Tautz, Stefan F. )
• Vibration effects, intramolecular interferences and switching in interacting molecular junctions (Applicant Richter, Klaus )

Spokesperson Professor Dr. Thomas Frauenheim