Copper
aluminum sulfide has been explored as an interesting low-toxicity
material for application in optoelectronics and biological labeling.
Herein, we have applied design of experiments (DOE) and density functional
theory simulations (DFT) to investigate the effect of experimental
conditions on the optical properties of copper aluminum sulfide nanoparticles
synthesized through the heat-up method. The resulting material was
characterized by UV–vis-NIR absorption, photoluminescence spectroscopy,
X-ray diffractometry (XRD), Raman spectroscopy, and transmission electron
microscopy (TEM). XRD and Raman spectroscopy revealed the formation
of copper aluminum sulfide alongside byproducts such as covellite,
atacamite, paratacamite, and clinoatacamite. DOE revealed the concentration
of aluminum precursor as the most important parameter to affect the
photoluminescence (PL) intensity. This finding can be correlated to
a donor–acceptor pair formed by a copper vacancy and copper
substituted by aluminum as the responsible for PL emission. DFT simulations
performed for different possible defects reproduced the role of the
donor–acceptor pair and provided an insight on their role on
PL. The potential application of the nanoparticles for fluorescence
biological labeling was confirmed by confocal microscopy assay showing
strong fluorescence under excitation at 405, 473, and 559 nm.