HEATEXMOL · Control of current-induced heat exchange in molecular junctions by molecular scale design of the electronic properties
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2016-07-01 → 2018-06-30
- EU contribution
- €142,721
- Participants
- 1
- Scheme
- MSCA-IF-EF-ST
Lines connect the coordinator with its partners.
Results in brief
Control of current-induced heat exchange in molecular junctions by molecular scale design of the electronic properties
The interaction of an electrical current with atomic vibrations is responsible for the Joule heating mechanism. At the nanoscale, due to the high current densities, the power dissipated in the system is very high and it can lead to conformational changes or even the breakdown of the system. The HEATEXMOL project is aimed at investigating through atomistic, ab-initio calculations the complex interplay between electronic structure and current-induced heating and cooling dynamics in molecular junctions. Depending on this interplay, the current passing through the molecule can heat the junction, but also cool it.
Data: CORDIS, © European Union
Project objective
The project will investigate the current-induced vibrational heating and cooling of molecular junctions with relatively sharp molecular resonances. These systems are interesting because, depending on the atomistic details of the metal/molecule interface and the chemical structure of the molecule, an extremely rich variety of heating/cooling dynamics under an external bias is possible.A detailed study of the connection between the electronic structure (both at equilibrium and in presence of a bias) and the inelastic processes associated to the emission and absorption of molecular vibrations represents a necessary step toward the comprehension and control of the junction heating and cooling dynamics and thus of its stability.We will study a broad range of systems where the sharp DOS features are originated by two different physical mechanisms: i) structural and chemical details of the metal/molecule interface, and ii) destructive interference in the molecule.In the first case, we will focus on the effect of electrode shape on the heating and cooling of the molecule and consider a wide range of molecule-electrode couplings. The molecules we will consider are examples of these classes of systems, namely carbenes (strong coupling to the electrodes), bypiridine (intermediate coupling), PTCDA (weak coupling).In the case of destructive interference, we will focus on conjugated linear molecules where quantum interference features originate from the coupling of side-groups to the molecular backbone.Finally the project will extend the state-of-the-art approach for the calculation of the heating and cooling dynamics by introducing self-consistency between vibrations populations and the electronic structure. For this we will make use of a series of approximations in the derivation of the equations for vibration emission and absorption rates. We expect this new approach will reveal complex dynamics in systems with sharp resonances and close to vibrational instabilities.
Original text from CORDIS.
Participants
- FYZIKALNI USTAV AV CR, VVI · PRAHA 8CoordinatorCzechia
Links
Data: CORDIS, © European Union