Akademik Məlumat İdarəetmə Sistemi
Materials Today Communications, vol.50, 2026 (SCI-Expanded, Scopus)
In this study, we investigate the electronic properties and stability of single-walled carbon nanotubes (SWCNTs) with zigzag chiralities ranging from (11,0) to (20,0) using density functional theory (DFT) within the local density approximation (LDA). We calculated electronic band structures, total and partial density of states (TDOS and PDOS), total energies, cohesive energies, and stress tensors for fully relaxed nanotube structures. Our results reveal a strong dependence of the electronic band gap on nanotube diameter and chirality, consistent with the well-known inverse relationship between band gap and diameter. Semiconducting SWCNTs such as (11,0), (13,0), (14,0), (16,0), (17,0), (19,0), and (20,0) exhibit direct band gaps ranging from 0.85 eV to 0.45 eV. In contrast, tubes with chiralities (12,0), (15,0), and (18,0) nominally metallic by symmetry, display small but finite band gaps (0.04–0.08 eV) due to strong curvature-induced σ*-π* hybridization, confirming their metallic character modified by curvature effects. PDOS analysis indicates that carbon p -orbitals dominate states near the Fermi level, governing both metallic and semiconducting behavior. From a stability perspective, all SWCNTs studied show high thermodynamic stability with cohesive energies around 10.5 eV per atom, alongside low internal stresses from stress tensor calculations, demonstrating robust kinetic stability. Slight variations in mechanical response highlight chirality-dependent effects on structural integrity. This comprehensive investigation provides valuable insights into the interplay of electronic structure and mechanical stability in zigzag SWCNTs, guiding the selection and design of nanotube chiralities optimized for nanoelectronic and sensing applications.