Recent advances in material design have significantly improved the performance of organic field‐effect transistors (OFETs). In this work, we present the rational design and theoretical characterization of seven novel π‐conjugated molecules (SM1–SM7) to enhance OFET efficiency. A comprehensive computational investigation was performed using density functional theory (DFT) and time‐dependent DFT to explore their optoelectronic and charge transport properties. Key parameters such as absorption and emission spectra, ionization potentials, reorganization energies for electrons and holes, molecular electrostatic potential, electron density difference (EDD) maps, and Stokes shifts were analyzed to assess their suitability for OFET applications. The reference molecule (SM‐R) exhibited a wide energy gap of 6.39 eV and a UV–visible absorption of 364.19 nm. In contrast, the designed compounds (SM1–SM7) showed significantly reduced energy gaps and red‐shifted absorption maxima, indicating enhanced electronic delocalization and improved light‐harvesting ability. EDD mapping revealed efficient charge transfer pathways between donor and acceptor regions, supporting their potential use in high‐mobility OFET devices. These findings highlight the importance of π‐system engineering in tailoring the electronic and optical properties of organic semiconductors. The proposed molecules demonstrate promising characteristics for next‐generation OFETs, paving the way for the development of high‐performance, solution‐processable organic electronic materials.
Munawar et al. (Sun,) studied this question.