Designing pi-stacked molecular structures to control heat transport through molecular junctions

Research output: Contribution to journalArticle


We propose and analyze a way of using pi stacking to design molecular junctions that either enhance or suppress a phononic heat current, but at the same time remain conductors for an electric current. Such functionality is highly desirable in thermoelectric energy converters, as well as in other electronic components where heat dissipation should be minimized or maximized. We suggest a molecular design consisting of two masses coupled to each other with one mass coupled to each lead. By having a small coupling (spring constant) between the masses, it is possible to either reduce or perhaps more surprisingly enhance the phonon conductance. We investigate a simple model system to identify optimal parameter regimes and then use first principle calculations to extract model parameters for a number of specific molecular realizations, confirming that our proposal can indeed be realized using standard molecular building blocks. (C) 2014 AIP Publishing LLC.


  • Gediminas Kirsanskas
  • Qian Li
  • Karsten Flensberg
  • Gemma C. Solomon
  • Martin Leijnse
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Condensed Matter Physics
Original languageEnglish
Article number233102
JournalApplied Physics Letters
Issue number23
Publication statusPublished - 2014
Publication categoryResearch