The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis

  • Barnali Bhattacharya
  • Rajkumar Mondal
  • Utpal SarkarEmail author
Original Paper
Part of the following topical collections:
  1. International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday


Density functional theory (DFT) combined with nonequilibrium Green’s function (NEGF) formalism are used to investigate the effects of substitutional doping by nitrogen and sulfur on transport properties of AGNR-pentalene-AGNR nanojunction. A considerable spin filtering capability in a wide bias range is observed for all systems, which may have potential application in spintronics devices. Moreover, all model devices exhibit a negative differential effect with considerable peak-to-valley ratio. Thus, our findings provide a way to produce multifunctional spintronic devices based on nitrogen and sulfur doped pentalene-AGNR nanojunctions. The underlying mechanism for this interesting behavior was exposed by analyzing the transmission spectrum as well as the electrostatic potential distribution. In addition, a system doped with an odd number of dopant shows a rectifying efficiency comparable to other systems. The above findings strongly imply that such a multifunctional molecular device would be a useful candidate for molecular electronics.

Graphical abstract

The graphene-pentalene-graphene molecular junction


Density functional theory Spin filtering effect Negative differential effect Molecular junction Rectification ratio 



We dedicated this work to celebrate the 60th birthday of Prof. Pratim K. Chattaraj. Miss Barnali Bhattacharya would like to thank CSIR for providing a fellowship.

Supplementary material

894_2018_3818_MOESM1_ESM.docx (4.5 mb)
ESM 1 (DOCX 4572 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of PhysicsAssam UniversitySilcharIndia

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