A Novel Prospective of Molecular Electronics:
Electric Field-Controlled Switch, Diode, and Spin-
Filter
Esmaeil Farajpour Bonab,1
Adam Jaroš,2,3
Michal Straka,3*
Cina Foroutan-Nejad1,4*
1
Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 5, Brno, Czech Republic
2
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nám. 2,
CZ–16610, Prague, Czech Republic
3
Faculty of Science, Charles University, Albertov 2038/6, Prague 2, 128 43, Czech Republic
4
National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 625 00
Brno, Czech Republic
ABSTRACT
In this work, we suggest a novel single molecular diode with switching and spin-filtering
prospective based on an endohedral fullerene, where the triplet-state of a titanium atom,
encapsulated inside a C70 fullerene cage, controls switching, rectification, and spin filtering
of the species. In order to investigate the switching behavior of the system, we applied
external electric fields via two and four electrodes such that the orientation of the enclosed
atom inside the cage can be controlled by the orientation of the electric field. Hence, the
implemented electrodes can assist the electron transportation through the system in
addition to switching the single atom using the applied voltages. Results demonstrate that
the applied voltage can significantly decrease the energy barrier between two identical
local minima by stabilizing the transition state of the switching process. Besides, density
functional theory merged with non-equilibrium Green’s function have been employed to
explore spin-filtering and conductivity aspects of the model system. Our results suggest
that this system exhibits a significant spin-filtering property as well as a negative
differential resistance at low bias voltages. The exceptional properties of the studied
system, switching via oriented external electric field and the conductivity with spin-filtering
prospective, suggest the potential of this single molecule system in nano-electronics and
nano-spintronics applications.
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