In this paper, we have reported highly luminious Zinc sulphide nanoparticles grown by microwave irradiated single molecular precursors. The Schiff base S-benzyl--N-(4-hydroxy-3- methoxybenzylidene)dithiocarbazate (ligand-IV) obtained from S-benzyl dithiocarbazate (SBDTC) and 4- Hydroxy-3-methoxy benzaldehyde. The nanoparticles obtained via thermal decomposition method and were characterized by X-ray diffraction patterns, Transmission electron micrographs (TEM) for morphological analysis and U-Vis spectra for optical analysis. X-ray diffractograms exhibit mixed structures analysis (Wurtzite and cubic) for particles obtained using 4-Hydroxy-3-methoxy benzaldehyde. The excellent optical properties of nanoparticles signify the role of microwave irradiation in synthesis. Photolumininescence (PL) study shows the luminescence in visible region and intensity is maximum for ZnS particles obtained by Zinc complex of dithiocarbazate. The microwave-assisted process can be used for large-scale production of nanoparticles for emitting light in the visible region in various detecting and sensing applications. Density functional calculations of ligand-IV in gas phase were performed by using DFT (RB3LYP) exchange correlation functional and 6-311++G (d, p) basis sets level. The computed parameters were chemical hardness (ɳ) 0.06111 eV, chemical potential (µ) -0.14048 eV, electron affinity (A) 0.07938 eV, softness (S) 16.36 eV, ionization energy (I) 0.20159 eV, electronegativity (χ) 0.14048 eV, comparative stabilization energy 0.1222 eV. HOMO energy-0.20159, LUMO energy -0.07938.

Keywords : Zinc Sulfide, DFT, Nanoparticle, Mep, Ditiocarbazate.