Unravelling the Influence of Dimensions on the Thermoelectric Properties of AHEGNR

Notice

This is an unedited manuscript accepted for publication and provided as an Article in Press for early access at the author’s request. The article will undergo copyediting, typesetting, and galley proof review before final publication. Please be aware that errors may be identified during production that could affect the content. All legal disclaimers of the journal apply.

Year : 2024 | Volume : 14 | Issue : 03 | Page : 45 51
    By

    Ranju Bala,

  1. Associate Professor, Department of Physics, DBNP College Of Arts & Com, SSGG Science, Lonavala, Pune, India

Abstract

The thermoelectric properties of hydrogenated edge semiconductor graphene nanoribbons (GNRs) have thus far been explored in detail. The effects of varying the sizes of zigzag hydrogenated edge graphene nanoribbons (ZHEGNRs) and armchair hydrogenated edge graphene nanoribbons (AHEGNRs) in terms of their properties were investigated in this study. This was achieved via the control of the graphene nanoribbon dimensions i.e., width and length by utilizing density functional theory in Quantum Espresso, augmented by the BoltzTraP code. Assuming a constant relaxation time, the Seebeck coefficient, electrical conductivity, and electronic thermal conductivity were calculated using Boltzmann transport theory to determine the coefficient of performance. Our findings indicate that transport properties are sensitive to sample dimensions, showing a more pronounced trend in ZHEGNRs than AHEGNRs. When the graphene sample becomes larger, there will be a larger number of low-frequency acoustic phonons that can be excited. It helps in thermal conduction and shows length dependence in thermal conductivity. The number of edge-localized phonon modes is constant at lower widths of GNRs but increases at larger widths. Hence, while the number of edge-localized phonon modes does not significantly affect the thermal conductivity with every width increase, the variation itself is too small to be registered.

Keywords: Graphene, thermo-electric properties, transport properties, nanoribbon, size dependent proper-ties

[This article belongs to Journal of Nanoscience, NanoEngineering & Applications ]

How to cite this article:
Ranju Bala. Unravelling the Influence of Dimensions on the Thermoelectric Properties of AHEGNR. Journal of Nanoscience, NanoEngineering & Applications. 2024; 14(03):45-51.
How to cite this URL:
Ranju Bala. Unravelling the Influence of Dimensions on the Thermoelectric Properties of AHEGNR. Journal of Nanoscience, NanoEngineering & Applications. 2024; 14(03):45-51. Available from: https://journals.stmjournals.com/jonsnea/article=2024/view=179380


Browse Figures

References

1. Madsen GK, Singh DJ. BoltzTraP: A code for calculating band-structure dependent quanti-ties. Comput Phys Commun. 2006;175:67–71.
2. Shyu FL, Lin MF, Chang CP, Chen RB, Shyu JS, Wang YC, et al. Tight-binding band struc-tures of nanographite multiribbons. J Phys Soc Jpn. 2001;70(11):3348–55.
3. Chen J, Zhang G, Li B. Substrate coupling suppresses size dependence of thermal conduc-tivity in supported graphene. Nanoscale. 2013;5(2):532–6.
4. Jaiswal NK, Kovacevic G, Pivac B. Reconstructed graphene nanoribbon as a sensor for ni-trogen-based molecules. Appl Surf Sci. 2015;357:55–9.
5. Wakabayashi K. Electronic transport properties of nanographite ribbon junctions. Phys Rev B. 2001;64:125428.
6. Hiura H. Tailoring graphite layers by scanning tunneling microscopy. Appl Surf Sci. 2004;222(1–4):374–81.
7. Krompiewski S, Cuniberti G. In-plane edge magnetism in graphene-like nanoribbons. Acta Phys Pol A. 2017;131:57–60.
8. Schwierz F. Graphene transistors. Nat Nanotechnol. 2010;5:487–96.
9. Biel B, Blase X, Triozon F, Roche S. Anomalous doping effects on charge transport in gra-phene nanoribbons. Phys Rev Lett. 2009;102:096803.
10. Hansen T, Lam K-T, Khalid SB, Liang G. Shape effects in graphene nanoribbon resonant tunneling diodes: A computational study. J Appl Phys. 2009;105:084317.
11. Singh V, Joung D, Zhai L, Das S, Khondaker SI, Seal S. Graphene-based materials: Past, present, and future. Prog Mater Sci. 2011;56(8):1178–1271.
12. Lin MF, Chen MY, Shyu FL. Electronic collective excitations in AB-stacked nanographite ribbons. J Phys Soc Jpn. 2001;70(9):2513–6.
13. Chen J, Xu L, Li W, Gou X. α–Fe2O3 nanotubes in gas sensor and lithium-ion battery appli-cations. Adv Mater. 2005;17(5):582–6.
14. Barone V, Hod O, Scuseria GE. Electronic structure and stability of semiconducting GNRs. Nano Lett. 2006;6(12):2748–54.
15. Snyder GJ, Toberer ES. Complex thermoelectric materials. In: Materials for Sustainable En-ergy. World Scientific Nature Publishing Group; 2010. p. 101–10.
16. Tan C, Cao X, Wu XJ, He Q, Yang J, Zhang X, et al. Recent advances in ultrafine two-dimensional nanomaterials. Chem Rev. 2017;117(9):6225–31.
17. Chmielowski R, Pere D, Bera C, Opahle I, Xie W, Jacob S, et al. Theoretical and experi-mental investigations of the thermoelectric properties of Bi2S3. J Appl Phys. 2015;117:125103.
18. Lin MF, Shyu FL. Optical properties of nanographite ribbons. J Phys Soc Jpn. 2000;69(11):3529–32.
19. Madsen GK, Singh DJ. BoltzTraP: A code for calculating band-structure dependent quanti-ties. Comput Phys Commun. 2006;175:67–71.
20. Sun P, Wang K, Zhu H. Recent developments in graphene-based membranes: Structure, mass-transport mechanism, and potential applications. Adv Mater. 2016;28(12):2287–310.

Regular Issue Subscription Original Research
Volume 14
Issue 03
Received 15/10/2024
Accepted 19/10/2024
Published 23/10/2024
192

Login


My IP

PlumX Metrics