The comparative study of the empirical and DFT theoretical properties of ZnSnO₃ perovskite nanoparticles

Abstract The composites of zinc tin oxide (ZTO) are lead-free materials, categorized as piezoelectric nanoparticles, and have a variety of multifunctional applications. These materials exhibit a lot of potential for a range of uses. Therefore, to prepare the aqueous solutions of ZnSnO 3 and Zn 2 SnO 4 and investigate the experimental structural and optical properties of ZTO materials, this work employed two different chemical reaction paths. ZTO materials are created via a straightforward chemical reaction process in which chemical route (I) combines tetravalent tin chloride with divalent zinc chloride. ZTO materials are generated via the employment of divalent zinc chloride and divalent tin chloride in chemical route II. The structural characteristics and composition of the material were investigated using XRD analysis. The materials were discovered to have hexagonal perovskites and a cubic structure. Furthermore, examining the optical characteristics led to estimating the optical energy gap values (Eg = 3.6 and 3.9) eV for the hexagonal and cubic perovskite structures, respectively. The paper also compares experimental results with theoretical findings obtained with the Cambridge Serial Total Energy Package (CASTEP) software’s Density Function Theory (DFT) approximation. Theoretical and empirical results were closely analyzed and contrasted.