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Electronic signature of single-molecular device based on polyacetylene derivative

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Abstract

We reported for polyacetylene chains containing N = 6, 10, 20 carbon atoms making bridges with gold electrodes which exhibit linear and nonlinear current/voltage signatures. The non-equilibrium quantum transport calculations are obtained from (1) low-voltage regime of 0–0.1 V and (2) high-voltage regime of 0–1.0 V. The nonlinear current/voltage behavior for high-voltage regime 0–1.0 V suggests that the system can operate as follows: (1) at 0.27 V there is a resonance captured by the I–V plot; (2) from 0.42 to 0.65 V a plateau is reached presenting a field effect transistor behavior; (3) there is a decrease in conductance from 0.66 V, and a negative differential resonance emerges with minimum value of 0.72 V. The linear I–V behavior will be reviewed, and we discuss the destructive quantum interference status. The effect occurs when we analyze the (1) low-voltage regime, and our results show that the conductance in oscillations maximizes the impact of quantum interferences (QI) on the I–V curve. In the present work, we demonstrate that QI in nanowire molecules is intimately related to the topology of the molecule’s \(\uppi \) system and establish the existence of QI-induced transmission antiresonances when different voltage regimes are triggered.

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Acknowledgements

Alexandre de Souza Oliveira, and Antônio Thiago Madeira Beirão are grateful to CAPES—PROGRAM PRODOUTORAL/UFPA, CAPES/FAPESPA fellowship, respectively. Shirsley. S. da Silva and Jordan Del Nero would like to thank CNPq and INCT/Nanomateriais de Carbono for financial support.

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Authors and Affiliations

  1. Pós-graduação em Engenharia Elétrica, Universidade Federal do Pará, Belém, PA, 66075-970, Brazil

    Alexandre de S. Oliveira & Antonio T. M. Beirão

  2. Faculdade de Física, Universidade Federal do Pará, Ananindeua, PA, 67030-000, Brazil

    Shirsley S. da Silva

  3. Faculdade de Física, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil

    Jordan Del Nero

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  1. Alexandre de S. Oliveira
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Correspondence to Alexandre de S. Oliveira.

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Oliveira, A.d.S., Beirão, A.T.M., da Silva, S.S. et al. Electronic signature of single-molecular device based on polyacetylene derivative. J Comput Electron 17, 586–594 (2018). https://doi.org/10.1007/s10825-018-1160-6

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