Comparative analysis of polyol-synthesized ZnO nanoparticles through first−principles calculations and experimental characterization

Abstract

An extensive investigation was undertaken to examine the crucial properties of zinc oxide (ZnO) in its hexagonal wurtzite crystal structure, with a focus on its structural, electronic, and optical features. The aim of this study is to examine the correlation between the theoretical and experimental properties of ZnO nanoparticles (NPs). The experimental part involved the fabrication of ZnO NPs through the polyol method, followed by their characterization using X-ray crystallography and UV-Vis absorption spectrophotometry. Computational calculations were conducted using density functional theory (DFT), incorporating the local density approximation (LDA) and the Hubbard-U exchange-correlation (XC) function to enhance the structure of ZnO. The DFT calculations thoroughly matched the experimental observations, including lattice constants and Zn−O bond length. Electronic properties, particularly the band structure, and DOS calculations, further confirmed the experimental findings, especially regarding the band gap energy. Partial density of states (PDOS) analysis provided insights into the role of each atom in the chemical bonding of ZnO, while total density of states (TDOS) analysis evaluated the overall contribution of all atoms. This comprehensive study of the polyol synthesis method for ZnO NPs and the properties derived from the first principles of DFT calculations offers valuable insights for researchers and highlights the potential applications of ZnO in future studies, mainly for optoelectronic applications.