Multilayer Propylenidene for Optoelectronic Applications: A First-Principles Study of Electronic and Optical Characteristics

This study investigates a novel two-dimensional carbon allotrope, propylenidene (PPD). The electronic and optical properties of monolayer, bilayer, and trilayer configurations of PPD were explored using den sity functional theory (DFT). The results reveal metallic behavior in all layered forms, accompanied by highly anisotropic optical responses. Notably, the in-plane polarization of incident light induces strong optical absorption, high dielectric constants, and exceptional optical conductivity. The layers also exhibit significant transparency due to high transmission coefficients. Furthermore, these properties exhibit clear layered-dependent tuning. The findings facilitate the rational design of carbon-based materials with tailored optical properties, paving the way for high-efficiency optoelectronic devices and emerging electro-optical technologies.