Adsorbate-driven cooling of carbene-based molecular junctions

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Adsorbate-driven cooling of carbene-based molecular junctions

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Adsorbate-driven cooling of carbene-based molecular junctions

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

<a href="/cs/project/GA15-19672S" target="_blank" >GA15-19672S: Síly a vodivost v molekulárních kontaktech</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Beilstein Journal of Nanotechnology

ISSN

2190-4286

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

Oct

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

9

Strana od-do

2060-2068

Kód UT WoS článku

000412224500001

EID výsledku v databázi Scopus

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