The maximum rectification ratio of pyrene-based molecular devices: a systematic study

  • M. Farid Jamali
  • H. Rahimpour SoleimaniEmail author
  • M. Bagheri Tagani


We apply the NEGF + DFT technique to study the effect of anchoring groups on the electronic transport properties of a single pyrene molecule attached to two Au electrodes via three different anchoring groups (namely NO2, NH2 and CN). More specifically, we investigate the effect of asymmetric electrode coupling together with B and N doping on rectification ratio of a pyrene-based molecular device. The results indicate that the rectification ratio can be tuned by selecting configurations of maximum difference in the coupling parameters in the two sides of the gold electrodes, and its magnitude depends on the strength of the electronic coupling of the pyrene molecule to the gold electrodes. In addition, we observe that doping the molecule with B and N atoms decreases the coupling parameters by creating a resonant peak close to the Fermi level.


Molecular junction Pyrene Rectification ratio Non-equilibrium Green’s function method Doping 



This work was supported by Iran National Science Foundation (INSF) (94011986).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.


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Authors and Affiliations

  1. 1.Computational Nanophysics Laboratory (CNL), Department of PhysicsUniversity of GuilanRashtIran

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