Thermoelectric Properties of B12N12 Molecule

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.