Interrelationships Between Structural, Mechanical, and Electronic Properties in g‐C3N4 Nanotubes

ABSTRACT Tubular g‐C 3 N 4 nanotubes (CNNTs), experimentally realizable counterparts of 2D g‐C 3 N 4 , present promising opportunities for tuning electronic, optical, and mechanical properties, which remain largely underexplored. In this work, density functional theory calculations are utilized to evaluate the band gaps and elastic moduli of CNNTs with varying diameters and chiralities under applied strain. The results reveal that the Young's moduli of these CNNTs span from 40 to 230 GPa, while the band gaps show an inverse correlation with the aspect ratio. This systematic study advances the fundamental understanding of CNNTs and provides valuable insights for the rational design of nanostructured materials aimed at applications including photocatalysis and electrocatalysis.