Ab-initio studies of single-molecule contacts: mechanical, electric, and thermoelectric properties

• Applicant: Professor Dr. Fabian Pauly
• Subject Area: Theoretical Condensed Matter Physics
• Term: from 2008 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 77719415

We propose to study the mechanical, electric, and thermoelectric properties of singlemolecule contacts in the framework of our recently developed ab-initio quantum transport method. Our approach is based on the implementation of density functional theory (DFT) within the quantum chemistry software package TURBOMOLE. Employing presently available tools, we want to analyze in contact with experiments (i) the influence of the binding group on conduction properties for a series of biphenyls with variable conformation and (ii) transport through perylene derivatives with a focus on their aromatic coupling. In addition, using DFT-based or analytical models, we plan (iii) to perform a systematic characterization of compressed and stretched oligophenylene-based junctions, including their binding configurations, breaking forces, thermopower, conductance, as well as inelastic effects from electron-vibration coupling, and (iv) to consider the influence of vibrations on photo-assisted transport.

• DFG Programme: Priority Programmes
• Subproject of: SPP 1243: Quantum Transport at the Molecular Scale
• Participating Person: Professor Dr. Gerd Schön