Investigation on the Electronic Properties of Functionalized MXene Nanoribbons M2XT2 (M=Ti, Zr, Sc & X=C & T=O, F) with Zigzag Edges

Document Type : Original Article

Authors

1 School of Physics, Iran University of Science and Technology, Tehran, Iran

2 Iran University of Science & Technology

Abstract

Nanoribbons, due to their unique quantum confinement effects and surface effects, have high potential for applications in nanoelectronics and spintronics. This study investigates the electronic properties of zigzag-edged MXene nanoribbons, focusing on functionalized MXenes of the form M2XT2, where M = Ti, Zr, Sc, X = C, and T = O, F. Using density functional theory (DFT), we analyze nanoribbons with varying sizes (n = 9 to 15) and edge configurations. Our results reveal that except for 9-ZNR, 12-ZNR, and 15-ZNR, all other zigzag-edged MXene nanoribbons exhibit metallic properties, with the presence of X = C in the edge configurations being a distinguishing factor. For the semiconducting nanoribbons, the band gaps decrease uniformly with increasing width, which aligns with quantum confinement effects. We also observe that the conduction and valence bands are primarily influenced by the d-orbitals of the transition metals (Ti, Zr, Sc) and the p-orbitals of the functional groups (C, O, F), with specific band structures indicating indirect band gaps for semiconductor behavior. Our findings suggest that the electronic properties of these nanoribbons are significantly affected by their size, edge configuration, and functionalization, providing valuable insights for potential applications in electronic and optoelectronic devices. 

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References

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Progress in Physics of Applied Materials
Volume 5, Issue 2 - Serial Number 9
In progress
November 2025
Pages 41-46

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History

  • Receive Date: 13 September 2024
  • Revise Date: 21 December 2024
  • Accept Date: 03 January 2025

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