Interface tuning of current-induced cooling in molecular circuits

0473766 - FZÚ 2018 RIV US eng J - Journal Article
Foti, Giuseppe - Vázquez, Héctor
Interface tuning of current-induced cooling in molecular circuits.
Journal of Physical Chemistry C. Roč. 121, č. 2 (2017), s. 1082-1088. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR GA15-19672S
Institutional support: RVO:68378271
Keywords : current-induced heating and cooling * molecular junction * Carbene
OECD category: Physical chemistry
Impact factor: 4.484, year: 2017

We study the effect of the atomistic structure of metal-molecule contacts on the current-induced damping and excitation of vibrations in molecular circuits by means of first-principles calculations. We consider a carbene-based molecule bound to Au electrodes via three different tip terminations: a tetramer, a pyramid, and a chainlike structure. The change in the width and position of molecular levels associated with each of these metal-molecule structures under an applied voltage controls the heating and cooling processes. In blunt tips, where the electronic coupling between molecular and Au bulk states is strong, the cooling efficiency decreases as a function of bias which results in the heating of the most active vibrational modes.
Permanent Link: http://hdl.handle.net/11104/0270904