Exploring Iron Phthalocyanine sheets via density functional theory: Mechanical, electronic, and optical characteristics

Abstract

This study explores a two-dimensional material based on iron phthalocyanine, termed as FePc sheet. The structural, electronic, mechanical, and optical characteristics of this sheet are explored using density functional theory. The results confirm that the FePc sheets are energetically highly favorable and mechanically stable. Its mechanical behavior and anisotropic properties are shown by calculating Young's modulus as well as Poisson's ratio. Findings suggest that the FePc sheet could be a promising candidate for use in nanoscale devices or systems that require a delicate or less rigid material. The electronic analysis indicates the metallic and magnetic nature for this sheet. Additionally, the optical parameters including the dielectric function, optical conductivity, refractive index, absorption coefficient, reflection, and transmission coefficients over a range of photon energies are studied. The results point to the potential use of this sheet in optoelectronic devices as well as energy harvesting systems.