Fullerene-Based Switching Molecular Diodes
Controlled by Oriented External Electric Fields
Esmaeil Farajpour Bonab,1,2
Adam Jaroš,3,4
Michal Straka,3*
Cina Foroutan-Nejad1,2,5*
1
CEITEC – Central European Institute of Technology, Masaryk University, Kamenice 5/A4, CZ–62500 Brno,
Czech Republic
2
Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 5, Brno, Czech Republic
3
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nám. 2,
CZ–16610, Prague, Czech Republic
4
Faculty of Science, Charles University, Albertov 2038/6, Prague 2, 128 43, Czech Republic
5
National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 625 00
Brno, Czech Republic
ABSTRACT
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@C70 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 Green’s function combined with
density functional theory (DFT-NEGF) computations, we further show that conductivity of
the studied MX@C70 systems depends on the relative orientation of MX inside the cage
with respect to the electrodes. Therefore, the orientation of the MX inside C70 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.
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