3D Carbon Nanostructures Derived from 2D Irida-Graphene: Insights into Structural, Mechanical, Electronic, and...

The exploration of three-dimensional (3D) carbon allotropes has received increasing attention due to their potential in advanced materials and nanotechnology. Irida-Graphene (IG), a two-dimensional carbon allotrope with a structure consisting of 3-6-8 carbon rings, can be used as a precursor for creating 3D materials with tailored properties. This work presents a comprehensive computational characterization of four novel 3D structures derived from IG, named 3D-IG-α, -β, -γ, and -δ. These structures were generated through biaxial strain and layer compression, followed by detailed analyses of their structural, electronic, mechanical, and optical properties. Stability was confirmed via density functional theory optimizations and ab initio molecular dynamics simulations at 800 K, demonstrating structural integrity under high-temperature conditions. Electronic analyses revealed indirect band gaps ranging from 0.62 to 1.68 eV, indicating semiconducting behavior. Mechanical analyses revealed anisotropic Young's modulus values. Optical properties exhibit strong absorption and reflectivity in the ultraviolet range, making them potential candidates for UV-blocking materials.