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. Also, the influence of the number of atom contacts was investigated on the thermoelectric properties of molecule located between two electrodes metallic.Therefore, the thermoelectric characteristics of the B12 N12 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 & Conclusion:
Results & Conclusion:It is observed that the largest values of the total part of conductance as well as its elastic (G(e,n)max) depends on the number of atom contacts and are arranged as: G(e,1)max>G(e,4)max>G(e,6)max. Furthermore, the largest values of the electronic thermal conductance, i.e. Kpmax is 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). Furthermore, it is represented that the thermal conductance shows an oscillatory behavior which is significantly affected by the number of atom contacts.
Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. Besides, the influence of the vacancy defect position is evaluated. For this purpose, the defect is considered at the center, left, and right hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect, which is related to the electronic structures of BN nanosheets. In addition, the transmission and conductance for BN nanosheets with vacancy continuously change by changing the bias voltage. The obtained results can benefit the design and implementation of BN nanosheets in nanoelectronic systems and devices.
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