In silico design to explore the effect of the metalloporphyrin and C60 cage on non-linear optical (NLO) properties

Abstract

The uses of nonlinear optical (NLO) materials in photonics, optoelectronics, optical switching, and data storage have drawn a lot of interest. This work provides a theoretical analysis of how the Zn-porphyrin and fullerene (C₆₀) cage affect the NLO characteristics of four designed systems: MP1, MP2, MP1C60, and MP2C60. To optimize molecular geometries and assess important parameters like HOMO–LUMO energy gaps, dipole polarizability, and first-order hyperpolarizability, density functional theory (DFT) calculations using the B3LYP functional were utilized. MP2 showed improved charge delocalization with the smallest energy gap (0.376 eV). Fullerene's function as an efficient electron acceptor was confirmed by functionalization with C₆₀, which changed the electronic distributions in MP1C60 and MP2C60. Structural stability was demonstrated by the Zn–N bond lengths remaining constant at 2.07 nm. Significant improvements were seen in polarizability and hyperpolarizability, especially for MP2C60 (β_total = 78 128.92 × 10⁻³⁰ esu). According to these results, the metalloporphyrin and C₆₀ work in concert to significantly enhance NLO performance, making these hybrids attractive options for cutting-edge photonic and optoelectronic applications.