Embellished photosensitive Schottky barrier diode functionality of Ni(II)/Pb(II)-Salen complex with SCN− spacers: Insights from experimental and theoretical rationalization

This research article explores the synthesizing, structural characterizing, and photosensitive Schottky diode behaviour (PSBD) of one new hetero-nuclear Ni(II)/Pb(II)-Salen complex, [Ni2(L)Pb(μ-1,3-SCN)2(H2O)]2. The complex utilizes various analytical methods for characterization purposes, including single-crystal X-ray diffraction (SCXRD). Crystals have formed in the monoclinic space group P21/n within the compound. The complex asymmetric unit contains a deprotonated ligand (L2−), two Ni(II), one Pb(II), two SCN− ions, and Ni(II) metal coordination by H2O molecule. The crystallographic structure has octahedral and see-saw geometries around the Ni(II) and Pb(II) metal ions. The crystal structure reveals remarkable supramolecular interactions, with significant S⋯H contacts (13 %) evident from the Hirshfeld surface (HS) and 2-D fingerprint plots. The calculated optical band gap (3.14 eV) and UV–Visible measurement support the semiconductor behaviour. In addition, the compound shows electrical conductivity and photosensitivity (dark & light), suggesting potential applications in optoelectronic devices. The complex transports charge through space via a hopping process. The extensive experimental investigations indicate that exposure to visible light increases electrical conductivity compared to dark conditions, popularly known as PSBD behaviour. The complex conductivity function substantiates the DFT-based DOS, PDOS, and OPDOS plot analysis. Therefore, the heteronuclear complex has been successfully used in thin-film active devices despite technological challenges.