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Effect of ZnO dimers on the thermoelectric performance of armchair graphene nanoribbons

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Abstract   

Enhancing the thermoelectric performance in engineered graphene nanoribbons is used to produce thermoelectric nanodevices, which are important in many applications. By using a chemical do** method, armchair graphene nanoribbons (AGNRs) can have thermoelectric properties that are tunable. We predicted that changing the number and geometrical pattern of zinc oxide (ZnO) dimers in an AGNR can engineer thermoelectric properties, so we used density functional-based tight binding (DFTB) combined with the non-equilibrium Green’s function (NEGF) to investigate the geometric, electronic, and thermoelectric properties of the AGNR with and without various dopants of ZnO dimers. With three forms of ZnO dimers, ortho, meta, and para dimers, different concentration ratios of Zn and O atoms are used. Our results indicate that the electronic features of AGNR are influenced not only by the concentrations of ZnO dimers but also by the geometrical pattern of ZnO dimers in the AGNR. These results are helpful in better understanding the effect of chemical do** on the transport properties of AGNRs and in motivating nanodevices to improve their thermoelectric performance.

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Authors and Affiliations

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

    Fouad N. Ajeel & Ali ben Ahmed

  2. Department of Physics, College of Science, University of Sumer, Al-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’s conception and design. Material preparation, computations, data collection, and analysis were performed by Fouad N. Ajeel. Ali ben Ahmed verified the analytical methods and supervised the findings of this work. The first draft of the manuscript was written by Fouad N. Ajeel. All authors discussed the results and contributed to reading and approving the final manuscript.

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Correspondence to Fouad N. Ajeel.

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Ajeel, F.N., Ahmed, A.b. Effect of ZnO dimers on the thermoelectric performance of armchair graphene nanoribbons. J Mol Model 29, 145 (2023). https://doi.org/10.1007/s00894-023-05545-0

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