https://doi.org/10.1140/epjp/s13360-024-05265-1
Regular Article
Structural and electronic properties of Penta-
(
, 
and 
) nanoribbon under mechanical strain: density functional theory
1
Department of Physics, Faculty of Sciences, Sahand University of Technology, Tabriz, Iran
2
Department of Physics, Yasouj University, Yasouj, Iran
Received:
27
April
2024
Accepted:
6
May
2024
Published online:
9
June
2024
Using the density functional calculations, the band structure and electronic properties of pentagonal P
X (X = C, Si, and Ge) nanoribbons with various edges subjected to uniaxial tensile and compressive strains were investigated. In their unstrained state, all nanoribbon structures exhibit an indirect band gap ranging from 1.87 to 2.02 eV, a characteristic that can be modulated through external strain. Our findings demonstrate that, under tensile strain PC nanoribbons with all three different edges undergo a transition from an indirect to a direct band gap, accompanied by a reduction in the band gap value. Additionally, we investigated charge transfer between atoms in the nanoribbons using Bader charge density calculations. The findings revealed that there is a correlation between the electronegativity of atoms and the amount of Bader charge. Analyzing the partial density of states for the nanoribbons reveals that central atoms play a significant role in energy levels near the Fermi level. The edge atoms in the nanoribbons have formed strong sigma bonds with hydrogen atoms. Their energy levels are more stable than the central states, and for this reason, the contribution of the orbitals related to the edge atoms is located further from the Fermi energy, and the edge of the Fermi energy belongs to the central atoms.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-024-05265-1.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
