Mechanical tuning of conductance and thermopower in helicene molecular junctions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00444647" target="_blank" >RIV/61388963:_____/15:00444647 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.rsc.org/en/content/articlepdf/2015/nr/c5nr01297j" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2015/nr/c5nr01297j</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c5nr01297j" target="_blank" >10.1039/c5nr01297j</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Mechanical tuning of conductance and thermopower in helicene molecular junctions

Popis výsledku v původním jazyce

Helicenes are inherently chiral polyaromatic molecules composed of all-ortho fused benzene rings possessing a spring-like structure. Here, using a combination of density functional theory and tight-binding calculations, it is demonstrated that controlling the length of the helicene molecule by mechanically stretching or compressing the molecular junction can dramatically change the electronic properties of the helicene, leading to a tunable switching behavior of the conductance and thermopower of the junction with on/off ratios of several orders of magnitude. Furthermore, control over the helicene length and number of rings is shown to lead to more than an order of magnitude increase in the thermopower and thermoelectric figure-of-merit over typical molecular junctions, presenting new possibilities of making efficient thermoelectric molecular devices. The physical origin of the strong dependence of the transport properties of the junction is investigated, and found to be related to a s

Název v anglickém jazyce

Mechanical tuning of conductance and thermopower in helicene molecular junctions

Popis výsledku anglicky

Helicenes are inherently chiral polyaromatic molecules composed of all-ortho fused benzene rings possessing a spring-like structure. Here, using a combination of density functional theory and tight-binding calculations, it is demonstrated that controlling the length of the helicene molecule by mechanically stretching or compressing the molecular junction can dramatically change the electronic properties of the helicene, leading to a tunable switching behavior of the conductance and thermopower of the junction with on/off ratios of several orders of magnitude. Furthermore, control over the helicene length and number of rings is shown to lead to more than an order of magnitude increase in the thermopower and thermoelectric figure-of-merit over typical molecular junctions, presenting new possibilities of making efficient thermoelectric molecular devices. The physical origin of the strong dependence of the transport properties of the junction is investigated, and found to be related to a s

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GAP207%2F10%2F2207" target="_blank" >GAP207/10/2207: Nové neplanární komplexní polyaromatické systémy: jejich syntéza a vlastnosti</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Nanoscale

ISSN

2040-3364

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

8793-8802

Kód UT WoS článku

000354204400017

EID výsledku v databázi Scopus

2-s2.0-84929223691