Bandgap Engineering through Topological and Strain-Induced Changes in Tetragraphene

Resumo

The ability to modulate electronic properties in lowdimensional carbon materials is fundamental to developing nextgeneration flexible electronics. In this work, we perform a comprehensive first-principles investigation of tetragraphene nanotubes (TGNTs), exploring the interplay between curvature-induced topology and uniaxial strain. Two chiral families are examined: zigzag-like (n, 0) and armchair-like (0, m) configurations. Our results show that all TGNTs remain semiconducting upon rolling, with direct band gaps at the Γ point. We show that (n, 0) TGNTs undergo a semiconductor-to-metal transition under strain, while preserving the sp2−sp3 hybridization, a phenomenon not previously reported for this class of materials. The nanotubes exhibit high Young’s modulus values and direction-dependent fracture patterns, with a strong correlation between structural anisotropy and mechanical performance. These findings reveal the potential of TGNTs as versatile platforms for strain-tunable optoelectronic applications and highlight the importance of topological and mechanical control in the engineering of functional nanocarbon systems.

ACS Omega, 2025 · Fator de impacto 5,2.

DOI 10.1021/acsomega.5c04245