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

  • Regular Article - Mesoscopic and Nanoscale Systems
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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

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Acknowledgements

We thank the Iraqi Ministry of Higher Education and Scientific Research for its support in scientific researches through Iraqi Virtual Science Library (IVSL).

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This study received no particular support from governmental, commercial, or not-for-profit funding entities.

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Authors and Affiliations

  1. Department of Physics, College of Science, University of Sfax, Sfax, Tunisia

    Fouad N. Ajeel & Ali Ben Ahmed

  2. Department of Physics, College of Science, University of Sumer, Rifai, Iraq

    Fouad N. Ajeel

Authors
  1. Fouad N. Ajeel
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  2. Ali Ben Ahmed
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Contributions

All authors contributed to the study conception and design. Material preparation, computations, data collection, and analysis were performed by FNA. ABA verified the analytical methods and supervised the findings of this work. The first draft of the manuscript was written by FNA. All authors discussed, read, and contributed to the results to and approved the final manuscript.

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Correspondence to Fouad N. Ajeel.

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Ajeel, F.N., Ahmed, A.B. Influence of the boron doping and Stone–Wales defects on the thermoelectric performance of graphene nanoribbons. Eur. Phys. J. B 96, 127 (2023). https://doi.org/10.1140/epjb/s10051-023-00597-w

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