Adsorbate-driven cooling of carbene-based molecular junctions

Beilstein Journal of Nanotechnology
Giuseppe Foti, Héctor Vázquez

Abstract

We study the role of an NH2 adsorbate on the current-induced heating and cooling of a neighboring carbene-based molecular circuit. We use first-principles methods of inelastic tunneling transport based on density functional theory and non-equilibrium Green's functions to calculate the rates of emission and absorbtion of vibrations by tunneling electrons, the population of vibrational modes and the energy stored in them. We find that the charge rearrangement resulting from the adsorbate gates the carbene electronic structure and reduces the density of carbene states near the Fermi level as a function of bias. These effects result in the cooling of carbene modes at all voltages compared to the "clean" carbene-based junction. We also find that the direct influence of adsorbate states is significantly smaller and tends to heat adsorbate vibrations. Our results highlight the important role of molecular adsorbates not only on the electronic and elastic transport properties but also on the current-induced energy exchange and stability under bias of single-molecule circuits.

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Mar 9, 2006·Nano Letters·Latha VenkataramanMichael L Steigerwald
Oct 17, 2006·Nature Materials·David P LongRanganathan Shashidhar
Sep 17, 2008·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Mark S HybertsenColin Nuckolls
Aug 27, 2011·Physical Review Letters·Jing-Tao LüMads Brandbyge
Sep 24, 2011·Journal of the American Chemical Society·Wenbo ChenLatha Venkataraman
Feb 18, 2012·Journal of the American Chemical Society·Michael FreiLatha Venkataraman
Sep 12, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Katharina J Franke, Jose Ignacio Pascual
Jun 6, 2013·Nature Nanotechnology·Mark Ratner
Jun 6, 2013·Nature Nanotechnology·Sriharsha V Aradhya, Latha Venkataraman
Jun 15, 2013·Nature·Woochul LeePramod Reddy
Aug 6, 2013·Advanced Materials·Dong XiangDirk Mayer
Apr 24, 2014·Nature Chemistry·Cathleen M CruddenGang Wu
Jun 27, 2014·Nature·Matthew N HopkinsonFrank Glorius
Aug 8, 2014·Chemical Society Reviews·Lanlan SunKasper Moth-Poulsen
Mar 12, 2015·Scientific Reports·Koji YoshidaThomas Wandlowski
Feb 20, 2016·Nanotechnology·Giuseppe Foti, Héctor Vázquez
Mar 17, 2016·Chemical Reviews·Dong XiangXuefeng Guo
Aug 23, 2016·Beilstein Journal of Nanotechnology·Katharina Luka-GuthElke Scheer
Dec 15, 2016·Journal of the American Chemical Society·Haixing LiLatha Venkataraman
Apr 21, 2016·Chemical Science·Bonnie ChoiXavier Roy

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Citations

Mar 13, 2020·The Journal of Physical Chemistry. B·Natalya A Zimbovskaya, Abraham Nitzan
Jul 1, 2021·Nature Communications·Alex InayehAlastair B McLean
Apr 3, 2019·Chemical Reviews·Christene A SmithCathleen M Crudden
May 10, 2018·The Journal of Physical Chemistry Letters·Giuseppe Foti, Hector Vazquez

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