This present study focuses on the investigation of the structural, stability, and electronic properties of buckled aluminene, employing density functional theory (DFT) both with and without the inclusion of van der Waals (vdW) corrections. The equilibrium lattice parameter was calculated through the Birch-Murnaghan equation of state (EOS), resulting in 2.7332 Å without vdW corrections and 2.7211 Å when vdW interactions were considered, indicating a moderate influence of dispersion forces. Energetic and dynamical stability analyses confirm that buckled aluminene remains stable in both cases, with vdW corrections enhancing energetic stability by making the binding energy more negative (from − 3.5717 eV/atom to − 3.7110 eV/atom), indicating stronger interatomic cohesion. The dynamic stability and structural integrity are validated through the absence of imaginary frequencies in the phonon dispersion curves. Furthermore, the electronic structure analysis, comprising both band structure and density of states (DOS) calculations, indicates that buckled aluminene consistently exhibits a metallic character, regardless of the vdW corrections applied. Although minor shifts are observed in deeper electronic states due to vdW interactions, the overall electronic properties remain unchanged. These findings validate the reliability of DFT alone for describing buckled aluminene, with vdW corrections refining structural and stability parameters without altering its metallic character. This study aligns with previous research, highlighting the role of dispersion forces in accurately modeling 2D materials.

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Unveiling the Quantum World of Buckled Aluminene: DFT Insights with Van der Waals Corrections

  • Pape Sene,
  • Allé Dioum,
  • Sossé Ndiaye,
  • Jean Paul Latyr Faye,
  • Omar Faye,
  • El Hadji Oumar Gueye,
  • Kharouna Talla

摘要

This present study focuses on the investigation of the structural, stability, and electronic properties of buckled aluminene, employing density functional theory (DFT) both with and without the inclusion of van der Waals (vdW) corrections. The equilibrium lattice parameter was calculated through the Birch-Murnaghan equation of state (EOS), resulting in 2.7332 Å without vdW corrections and 2.7211 Å when vdW interactions were considered, indicating a moderate influence of dispersion forces. Energetic and dynamical stability analyses confirm that buckled aluminene remains stable in both cases, with vdW corrections enhancing energetic stability by making the binding energy more negative (from − 3.5717 eV/atom to − 3.7110 eV/atom), indicating stronger interatomic cohesion. The dynamic stability and structural integrity are validated through the absence of imaginary frequencies in the phonon dispersion curves. Furthermore, the electronic structure analysis, comprising both band structure and density of states (DOS) calculations, indicates that buckled aluminene consistently exhibits a metallic character, regardless of the vdW corrections applied. Although minor shifts are observed in deeper electronic states due to vdW interactions, the overall electronic properties remain unchanged. These findings validate the reliability of DFT alone for describing buckled aluminene, with vdW corrections refining structural and stability parameters without altering its metallic character. This study aligns with previous research, highlighting the role of dispersion forces in accurately modeling 2D materials.