Mechanical strength and strain-induced optical shifts in monolayer azugraphene

Resumo

Azugraphene is a carbon allotrope with remarkably low energy per atom, predicted in 2019. Despite this, its mechanical properties and strain-dependent behavior remain largely unexplored. In this work, we perform firstprinciples calculations to investigate the mechanical, electronic, and optical properties of azugraphene under uniaxial strain. Our results show that azugraphene exhibits stiffness and strength comparable to graphene, with an isotropic mechanical response for small deformations. They also reveal that azugraphene evolves from a zero-gap semiconductor to a metallic state under high tensile deformation. Azugraphene also exhibits high reflectivity in the infrared and optical absorption peaks in the visible and ultraviolet ranges, which shift to lower energies in proportion to the applied tensile strain. Conversely, compressive strain shifts the absorption peaks to higher energies. The possibility of applying strain to tune the position of the visible light absorption peaks suggests azugraphene applications in optical sensors and solar cells.

COMPUTATIONAL MATERIALS SCIENCE, 2025 · Fator de impacto 3,7.

DOI 10.1016/j.commatsci.2025.114087