Title:Thermoelectric Properties of B<sub>12</sub>N<sub>12</sub> Molecule
VOLUME: 16 ISSUE: 6
Author(s):Mohammad Reza Niazian, Laleh Farhang Matin*, Mojtaba Yaghobi and Amir Ali Masoudi
Affiliation:Department of Physics, North Tehran Branch, Islamic Azad University, 1651153311, Tehran, Department of Physics, North Tehran Branch, Islamic Azad University, 1651153311, Tehran, Department of Physics, Ayatollah Amoli Branch, Islamic Azad University, 46351 43358, Amol, Department of Physics, North Tehran Branch, Islamic Azad University, 1651153311, Tehran
Keywords:B12N12 fullerene, non-equilibrium Green’s function, thermoelectric effect, electron-phonon interaction, electrical
conductivity, molecular device, the number of atom contacts.
Abstract:
Background: Recently, molecular electronics have attracted the attention of many researchers,
both theoretically and applied electronics. Nanostructures have significant thermal
properties, which is why they are considered as good options for designing a new generation of
integrated electronic devices.
Objective: In this paper, the focus is on the thermoelectric properties of the molecular junction points
with the electrodes. The influence of the number of atom contacts was also investigated on the
thermoelectric properties of molecule located between two electrodes metallic. Therefore, the thermoelectric
characteristics of the B12N12 molecule are investigated.
Methods: For this purpose, the Green’s function theory as well as mapping technique approach with
the wide-band approximation and also the inelastic behaviour is considered for the electron-phonon
interactions.
Results: It has been observed that the largest values of the total part of conductance as well as its elastic (G(e,n)max) depend on the number of atom contacts and are arranged as: G(e,6)max>G(e,1)max>G(e,4)max. Furthermore, the largest values of the electronic thermal conductance, i.e. Kpmax are seen to be in the order of K(p,4)max < K(p,1)max < K(p,6)max that the number of main peaks increases in four-atom contacts at (E< Ef).
Conclusion: Furthermore, it is represented that the thermal conductance shows an oscillatory behavior
which is significantly affected by the number of atom contacts.
