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<p>In this study, based on first-principles calculations and the advanced many-body methods, the GW approximation and the Bethe-Salpeter equation (BSE), we comprehensively investigate the dynamic stability, the electronic and optical properties of penta-graphene nanotubes (PGNTs) with different chiralities. Phonon dispersion analyses confirm the dynamic stability of all investigated PGNTs. We consider the effects of electron-electron and electron-hole interactions by employing the GW approximation to correct the band structure and the BSE to calculate the optical spectrum. The results show that all structures, regardless of their chirality, are semiconductors. The GW-corrected band gaps range from 3.738&#xa0;eV for the (5,5)-<i>β</i> to 7.139&#xa0;eV for the (9,9)-<i>α</i> armchair nanotubes, significantly larger than the corresponding DFT values (1.359–2.346&#xa0;eV), indicating the necessity of many-body corrections for accurate electronic structure predictions. In addition, electron-hole interactions play a crucial role in determining the optical spectrum of PGNTs, leading to significant excitonic effects. The absorption spectrum calculated with BSE shows a redshift compared to the results obtained from the random phase approximation (RPA). Optical absorption spectra calculated via BSE show pronounced excitonic effects. For instance, the first bright exciton in the (7,7)-<i>α</i> nanotube appears at 5.799&#xa0;eV (214&#xa0;nm, ultraviolet region) with a binding energy of 1.133&#xa0;eV. Across all studied chiralities, the first excitonic absorption peaks span from 2.897&#xa0;eV (visible, for (5,5)-<i>β</i>) to 5.799&#xa0;eV (ultraviolet, for (7,7)-<i>α</i>), and the exciton binding energies range from 0.841&#xa0;eV to 1.133&#xa0;eV, indicating strong electron-hole Coulomb interactions due to weak dielectric screening. These findings can be valuable in designing and constructing nanoelectronic and optical devices based on PGNTs and provide valuable insights for a better understanding of the properties of these materials.</p>

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Structural, electronic and optical properties of penta-graphene nanotubes (PGNTs): GW-BSE approach

  • 期刊论文

  • 发表日期：

    2025年7月16日

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  • B. Minaie,
  • Seyed Ahmad Ketabi,
  • J. M. De Sousa

摘要

In this study, based on first-principles calculations and the advanced many-body methods, the GW approximation and the Bethe-Salpeter equation (BSE), we comprehensively investigate the dynamic stability, the electronic and optical properties of penta-graphene nanotubes (PGNTs) with different chiralities. Phonon dispersion analyses confirm the dynamic stability of all investigated PGNTs. We consider the effects of electron-electron and electron-hole interactions by employing the GW approximation to correct the band structure and the BSE to calculate the optical spectrum. The results show that all structures, regardless of their chirality, are semiconductors. The GW-corrected band gaps range from 3.738 eV for the (5,5)-β to 7.139 eV for the (9,9)-α armchair nanotubes, significantly larger than the corresponding DFT values (1.359–2.346 eV), indicating the necessity of many-body corrections for accurate electronic structure predictions. In addition, electron-hole interactions play a crucial role in determining the optical spectrum of PGNTs, leading to significant excitonic effects. The absorption spectrum calculated with BSE shows a redshift compared to the results obtained from the random phase approximation (RPA). Optical absorption spectra calculated via BSE show pronounced excitonic effects. For instance, the first bright exciton in the (7,7)-α nanotube appears at 5.799 eV (214 nm, ultraviolet region) with a binding energy of 1.133 eV. Across all studied chiralities, the first excitonic absorption peaks span from 2.897 eV (visible, for (5,5)-β) to 5.799 eV (ultraviolet, for (7,7)-α), and the exciton binding energies range from 0.841 eV to 1.133 eV, indicating strong electron-hole Coulomb interactions due to weak dielectric screening. These findings can be valuable in designing and constructing nanoelectronic and optical devices based on PGNTs and provide valuable insights for a better understanding of the properties of these materials.