Authors : Aftab Alam; D. Kumar; Arvind Kumar; Bhupendra Singh Kushwah
Volume/Issue : Volume 8 - 2023, Issue 2 - February
Scribd : https://bit.ly/3msRc9J
DOI : https://doi.org/10.5281/zenodo.7712902
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.