Supramolecular interactions between methyl derivatives of perylene diimide (PDI) and their composites doped with GMP to study the optoelectronic properties through density functional theory (DFT) calculations

In this study examines the weak interaction, non-covalent interactions (NCI) formed between methyl-functional derivatives of perylene diimide (PDI) and Guanosine Monophosphate (GMP). The study highlights PDI derivatives functionalized with –F, –H, and Ethyl groups attached to the silicon in the bay-position of the PDI core, and the optimization of the designed surfaces was carried out by applying the B3LYP functional with 6-31G basis set. Density functional theory (DFT) explored the supramolecular interactions that emerged after doping, and various properties of these structures were determined by applying methods such as non-covalent interactions (NCI), density of states (DOS), linear polarizability (α₀), hyperpolarizability (β₀), vertical ionization energies (VIE), iso-surface analysis, dipole moment (μ), frontier molecular orbitals (FMOs), UV, IR and Raman by using DFT. The effectiveness of electron transfer in the surfaces was significantly improved by calculating the bandgap (E_g) from 2.49 eV (αSi-H) to 1.7 eV (αSi-H@G). The complex αSi-H@G illustrates a significant rise in 1st order polarizability (βo), i.e., 5096.588441. The transition density (TD)-DFT methods calculated that all the GMP-doped surfaces demonstrated improved charge transport properties compared to derivatives; therefore, these composites are auspicious candidates for future optoelectronic properties.