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

Kód výsledku v 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>

Nalezeny alternativní kódy

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

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of the American Chemical Society

ISSN

0002-7863

e-ISSN

—

Svazek periodika

141

Číslo periodika v rámci svazku

50

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

19644-19654

Kód UT WoS článku

000503917800023

EID výsledku v databázi Scopus

2-s2.0-85076278663