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

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Abstract

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.

The graphene-pentalene-graphene molecular junction

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Acknowledgments

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.

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Authors and Affiliations

  1. Department of Physics, Assam University, Silchar, 788011, India

    Barnali Bhattacharya, Rajkumar Mondal & Utpal Sarkar

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  1. Barnali Bhattacharya
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  2. Rajkumar Mondal
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  3. Utpal Sarkar
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Correspondence to Utpal Sarkar.

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This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Bhattacharya, B., Mondal, R. & Sarkar, U. The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis. J Mol Model 24, 278 (2018). https://doi.org/10.1007/s00894-018-3818-1

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