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Influence of the boron doping and Stone–Wales defects on the thermoelectric performance of graphene nanoribbons

Author

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  • Fouad N. Ajeel

    (University of Sfax
    University of Sumer)

  • Ali Ben Ahmed

    (University of Sfax)

Abstract

Density Functional-based Tight-Binding coupled with Non-Equilibrium Green Function calculations is used to study the influence of the boron substitutional doping in the Stone–Wales defect on the structural, electronic, and thermoelectric properties of armchair graphene nanoribbons (AGNRs). The cohesive energies and the defect formation energy of all doped structures are estimated in terms of total energies, and it is also shown that the impurity site plays a part in controlling the characteristics of structures where some sites are most energetically favorable. The enhanced scattering at the boundaries will reduce thermal conductivity, the more asymmetry is, the stronger the boundary effect is. Moreover, Stone–Wales defects and boron substitutional doping may increase the scattering of phonons and thus reduce thermal conductivity. It is noted with boron substitution, a complete electron backscattering area is created in doped structures, and the specific placement of that is determined by the doping sites. We discussed the electron and phonon transport characteristics of doped AGNRs. The results propose that substitutional doping play a significant role in altering the thermoelectric properties of AGNRs with topological defects at specific doping locations, providing a roadmap for the synthesis and design of custom-made AGNRs for specific thermoelectricboundary effect is. Moreover, Stone–Wales defects and boron substitutional doping may increase the scattering of phonons and thus reduce thermal conductivity. It is noted with boron substitution, a complete electron backscattering area is created in doped structures, and the specific placement of that is determined by the doping sites. We discussed the electron and phonon transport characteristics of doped AGNRs. The results propose that substitutional doping play a significant role in altering the thermoelectric properties of AGNRs with topological defects at specific doping locations, providing a roadmap for the synthesis and design of custom-made AGNRs for applications. Graphical abstract Schematic of the thermoelectric device based on (a) pristine AGNRs and (b) AGNRs-SW defect

Suggested Citation

  • Fouad N. Ajeel & Ali Ben Ahmed, 2023. "Influence of the boron doping and Stone–Wales defects on the thermoelectric performance of graphene nanoribbons," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 96(10), pages 1-10, October.
    • Handle: RePEc:spr:eurphb:v:96:y:2023:i:10:d:10.1140_epjb_s10051-023-00597-w
    DOI: 10.1140/epjb/s10051-023-00597-w
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    References listed on IDEAS

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    1. H. Zeng & J. Zhao & J. W. Wei & H. F. Hu, 2011. "Effect of N doping and Stone-Wales defects on the electronic properties of graphene nanoribbons," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 79(3), pages 335-340, February.
    2. Jinming Cai & Pascal Ruffieux & Rached Jaafar & Marco Bieri & Thomas Braun & Stephan Blankenburg & Matthias Muoth & Ari P. Seitsonen & Moussa Saleh & Xinliang Feng & Klaus Müllen & Roman Fasel, 2010. "Atomically precise bottom-up fabrication of graphene nanoribbons," Nature, Nature, vol. 466(7305), pages 470-473, July.
    3. Ahmet Emin Senturk & Ahmet Sinan Oktem & Alp Er S. Konukman, 2020. "The influences of boron doping in various defect sites on the thermo-mechanical properties of armchair graphene nanoribbons," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 93(7), pages 1-10, July.
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