Vol. 12, Issue 3 (2024)

This study examines the electronic and thermodynamic parameters of three tetrapyrrolofluorene based derivatives using the density functional theory (DFT) approach. These computations of these parameters were done using the Density Functional Theory (DFT) with B3LYP functional associated with both 6-31G (d, p) basis set. All the calculations were performed in the gas phase. The goal is to demonstrate the influence of the implantation or doping of hetero atoms (Si, S, and Se) on tetrapyrrolofluorene’s electronic and thermodynamic capabilities. These characteristics lead to the introduction of silicon atom in tetrapyrrolofluorene molecule can be an efficient choice for optoelectronic purposes and produce potential semiconductors.