Control of current-induced heat exchange in molecular junctions by molecular scale design of the electronic properties

Informations projet

HEATEXMOL

N° de convention de subvention: 709114

DOI

10.3030/709114

Projet clôturé

Date de signature de la CE 22 Février 2016

Date de début 1 Juillet 2016

Date de fin 30 Juin 2018

Financé au titre de

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coût total

€ 142 720,80

Contribution de l’UE

€ 142 720,80

Coordonné par

FYZIKALNI USTAV AV CR V.V.I
Czechia

Objectif

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.

Champ scientifique (EuroSciVoc)

• ingénierie et technologie › nanotechnologie
• sciences naturelles › sciences physiques › physique atomique

Programme(s)

• H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions PROGRAMME PRINCIPAL
  
• H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
  

Thème(s)

• MSCA-IF-2015-EF - Marie Skłodowska-Curie Individual Fellowships (IF-EF)
  

Régime de financement

MSCA-IF-EF-ST - Standard EF

Appel à propositions

H2020-MSCA-IF-2015

Coordinateur

FYZIKALNI USTAV AV CR V.V.I

• Contribution nette de l'UE: € 142 720,80
• Adresse: NA SLOVANCE 1999/2 ; 182 21 Praha 8 ; Tchéquie
• Région: Česko › Praha › Hlavní město Praha
• Type d’activité: Higher or Secondary Education Establishments
• Coût total: € 142 720,80