Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00520875" target="_blank" >RIV/61388963:_____/19:00520875 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/19:00108161 RIV/00216208:11310/19:10406953

Result on the web

<a href="https://pubs.acs.org/doi/10.1021/jacs.9b07215" target="_blank" >https://pubs.acs.org/doi/10.1021/jacs.9b07215</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jacs.9b07215" target="_blank" >10.1021/jacs.9b07215</a>

Result language

angličtina

Original language name

Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields

Original language description

Employing multiscale in silico modeling, we propose switching molecular diodes on the basis of endohedral fullerenes (fullerene switching diode, FSD), encapsulated with polar molecules of general type MX (M: metal, X: nonmetal) to be used for data storage and processing. Here, we demonstrate for MX@C-70 systems that the relative orientation of enclosed MX with respect to a set of electrodes connected to the system can be controlled by application of oriented external electric field(s). We suggest systems with two- and four-terminal electrodes, in which the source and drain electrodes help the current to pass through the device and help the switching between the conductive states of FSD via applied voltage. The gate electrodes then assist the switching by effectively lowering the energy barrier between local minima via stabilizing the transition state of switching process if the applied voltage between the source and drain is insufficient to switch the MX inside the fullerene. Using nonequilibrium Greens function combined with density functional theory (DFT-NEGF) computations, we further show that conductivity of the studied MX@C-70 systems depends on the relative orientation of MX inside the cage with respect to the electrodes. Therefore, the orientation of the MX inside C-70 can be both enforced ('written') and retrieved ('read') by applied voltage. The studied systems thus behave like voltage-sensitive switching molecular diodes, which is reminiscent of a molecular memristor.

Czech name

—

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

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

Confidentiality

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

Name of the periodical

Journal of the American Chemical Society

ISSN

0002-7863

e-ISSN

—

Volume of the periodical

141

Issue of the periodical within the volume

50

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

19644-19654

UT code for WoS article

000503917800023

EID of the result in the Scopus database

2-s2.0-85076278663