The purpose of this study is to manifest the roles such as
the current-controlling behaviors played by the functional groups. Also, the
effect of temperature on the electron transport behavior of the system is
analyzed by varying the temperature of the top and bottom electrodes and the
central molecular region. We focus on the temperature effect of the
phenyl-ethylene oligomer, so-called “Tour
Wire” (TW), comprised of phenyl rings separated by triplet-bonded carbon
atoms that form a long rigid molecule with 𝜋-conjugated delocalized
frontier orbitals. To improve the accuracy of the calculation and to reduce the
significant computing time the non-vanishing integrals (two electron integrals)
are replaced by the associate parameters. The general shapes of the zero
transmission spectra for the three TW systems more or less resemble the same with
the narrow transmission peak at either side of the Fermi level. By varying the
temperature, the energy levels of the isolated molecules are broadened and
considerable variation was observed in the transmission of the TW systems. The
result shows that for the TW and TW–NH2 systems, the conductance increases with
increasing temperature indicating the dominating transport mechanism which is
due to thermionic emission. These theoretical results will be helpful to design
and fabricate future molecular electronic devices and circuits with specific
properties.
Author(s) Details
C. Preferencial Kala
Department of Physics and Nanotechnology, Centre for
Materials Science and Nanodevices, SRM Institute of Science and Technology,
Kattankulathur- 603203, Tamil Nadu, India.
Please see the link:- https://doi.org/10.9734/bpi/cmsdi/v3/12272F
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