In this study, cadmium
sulfide (CdS) quantum dots (QDs) and barium
(Ba) (3 and 6 wt %)-doped CdS QDs were synthesized via a hydrothermal
technique. The basic purpose of this work is to degrade methylene
blue (MB) dye and evaluate density functional theory (DFT). The synthesized
samples were characterized through X-ray powder diffraction (XRD),
selected area electron diffraction (SAED), Fourier transform infrared
spectroscopy (FTIR), scanning electron microscope (SEM), high-resolution
transmission electron microscopy (HR-TEM), UV–vis spectrophotometer,
PL, and density functional theory (DFT). The XRD (structural analysis)
confirmed that the hexagonal crystal structure and crystallinity increased
upon doping. Selected area electron diffraction (SAED) analysis confirmed
the polycrystalline nature of the prepared QDs. The functional groups
have been investigated using FTIR analysis. The surface and structural
morphologies of the synthesized specimen have been investigated by
applying TEM and FE-SEM, and it was found to exhibit the topology
of QDs. In addition, optical characteristics have been investigated
via UV–vis absorption spectroscopy, which exhibited a bathochromic
shift (red shift) as a consequence of the reduction of the band-gap
energy upon doping from 2.56 to 2.38 eV. PL analysis was used to observe
the electron–hole recombination rate. Moreover, the electronic
and optical properties of Ba-doped CdS were further explored using
density functional theory. Pristine and Ba-doped QDs exhibit sufficient
catalytic activity (CA) against the MB dye in all media as 62.59,
70.15, and 72.74% in neutral, basic, and acidic solutions, respectively.