Preparation of CdS and CdS@Zn3(PO4)2 Nanocomposites by Sol-Gel Method: DFT Study and Effect of Temperature on Band Gap

A simple chemical route of sol gel method has been followed to synthesize cadmium sulphide (CdS) nanoparticles and cadmium sulphide@zincphosphate (CdS@Zn3(PO4)2 nanocomposites. The structural, morphological, and optical studies have been carried out by using X-ray powder diffraction, FESEM, TEM, PL, UV and CIE graphs. A density functional theory (DFT) study has also been done to compare the experimental and theoretical data. The obtained results show that both the results are in good agreement as they follow the same trend towards the band gap calculations. Moreover, EDS and FTIR techniques have been used to obtain information about the elemental composition and functional groups associated with the synthesized nanoparticles. CdS@Zn3(PO4)2 nanocomposites overcome the problem of agglomeration which is generally associated with CdS nanoparticles. PL of synthesized nanocomposites shows white emission whereas reddish emission is shown by CdS nanoparticles.