Adsorbate-driven cooling of carbene-based molecular junctions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F17%3A00478825" target="_blank" >RIV/68378271:_____/17:00478825 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.3762/bjnano.8.206" target="_blank" >http://dx.doi.org/10.3762/bjnano.8.206</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3762/bjnano.8.206" target="_blank" >10.3762/bjnano.8.206</a>

Result language

angličtina

Original language name

Adsorbate-driven cooling of carbene-based molecular junctions

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/GA15-19672S" target="_blank" >GA15-19672S: Force and Conductance in Molecular Junctions</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Beilstein Journal of Nanotechnology

ISSN

2190-4286

e-ISSN

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Volume of the periodical

8

Issue of the periodical within the volume

Oct

Country of publishing house

DE - GERMANY

Number of pages

9

Pages from-to

2060-2068

UT code for WoS article

000412224500001

EID of the result in the Scopus database

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