Sonohydrothermal-assisted ZnS nanocrystals for improved structural, electronic, and optical properties: Experimental and ab initio methods

[Display omitted] •Cubic phase ZnS nanoparticles (NPs) were achieved via a facile sonohydrothermal method.•They show superior structural, morphological, electrical, and optical properties.•Absorption coefficient, effective mass, and electron/hole mobilities are evaluated.•Electronic structure, density of states, and dielectric function are analyzed via first-principles calculations. Herein, ZnS nanoparticles (NPs) with controlled size, crystal structure and effective optoelectronic properties were investigated via facile sonohydrothermal synthesis (SH) at 190 °C for up to 12 h. The average crystallite size of ZnS NPs using SH and hydrothermal (HT) were analysed through Debye–Scherrer equation from the X-ray diffraction (XRD). From current density–voltage (J–V) characteristics, the growth of nanoparticles by SH synthesis exhibits non-linear behaviour and higher current density than the HT method. The optical bandgap of as-synthesized ZnS nanoparticles of HT and SH synthesis were 3.60 and 3.61 eV, respectively. From the first-principles calculations using Tran–Blaha-modified Becke–Johnson potential, the bandgap is consistent with the experimental findings compared with the Perdew–Burke–Ernzerhof approximation. The obtained structural, electronic and optical properties revealed that SH synthesis is a potential alternative that may yield a possible route for developing new material applications in optoelectronics.