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

J 2019

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

JAROS, Adam, Esmaeil FARAJPOUR BONAB, Michal STRAKA and Cina FOROUTANNEJAD

Basic information

Original name

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

Authors

JAROS, Adam (203 Czech Republic), Esmaeil FARAJPOUR BONAB (364 Islamic Republic of Iran, belonging to the institution), Michal STRAKA (203 Czech Republic) and Cina FOROUTANNEJAD (364 Islamic Republic of Iran, guarantor, belonging to the institution)

Edition

Journal of the American Chemical Society, Washington, American Chemical Society, 2019, 0002-7863

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

Full Text

Impact factor

Impact factor: 14.612

RIV identification code

RIV/00216224:14310/19:00108161

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1021/jacs.9b07215

UT WoS

000503917800023

Keywords in English

BASIS-SETS; ELECTRONICS; JUNCTIONS; DEVICES; DESIGN; C-60

Abstract

V originále

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.

Links

GA17-07091S, research and development project

Name: Molekulární přepínače na bázi endohedrálních fullerenů

Investor: Czech Science Foundation

LM2015085, research and development project

Name: CERIT Scientific Cloud (Acronym: CERIT-SC)

Investor: Ministry of Education, Youth and Sports of the CR, CERIT Scientific Cloud

Citovat

JAROS, Adam, Esmaeil FARAJPOUR BONAB, Michal STRAKA and Cina FOROUTANNEJAD. Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields. Journal of the American Chemical Society. Washington: American Chemical Society, 2019, vol. 141, No 50, p. 19644-19654. ISSN 0002-7863. Available from: https://dx.doi.org/10.1021/jacs.9b07215.

@article{1624578,
   author = {Jaros, Adam and Farajpour Bonab, Esmaeil and Straka, Michal and Foroutannejad, Cina},
   article_location = {Washington},
   article_number = {50},
   doi = {http://dx.doi.org/10.1021/jacs.9b07215},
   keywords = {BASIS-SETS; ELECTRONICS; JUNCTIONS; DEVICES; DESIGN; C-60},
   language = {eng},
   issn = {0002-7863},
   journal = {Journal of the American Chemical Society},
   title = {Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields},
   url = {https://pubs.acs.org/doi/10.1021/jacs.9b07215},
   volume = {141},
   year = {2019}
}

TY  - JOUR
ID  - 1624578
AU  - Jaros, Adam - Farajpour Bonab, Esmaeil - Straka, Michal - Foroutannejad, Cina
PY  - 2019
TI  - Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields
JF  - Journal of the American Chemical Society
VL  - 141
IS  - 50
SP  - 19644-19654
EP  - 19644-19654
PB  - American Chemical Society
SN  - 00027863
KW  - BASIS-SETS
KW  - ELECTRONICS
KW  - JUNCTIONS
KW  - DEVICES
KW  - DESIGN
KW  - C-60
UR  - https://pubs.acs.org/doi/10.1021/jacs.9b07215
L2  - https://pubs.acs.org/doi/10.1021/jacs.9b07215
N2  - 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.
ER  -

JAROS, Adam, Esmaeil FARAJPOUR BONAB, Michal STRAKA and Cina FOROUTANNEJAD. Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields. \textit{Journal of the American Chemical Society}. Washington: American Chemical Society, 2019, vol.~141, No~50, p.~19644-19654. ISSN~0002-7863. Available from: https://dx.doi.org/10.1021/jacs.9b07215.

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