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1. Study of Structural and Optoelectronic Properties of Hexagonal ZnO Nanoparticles
Yıl: 2019 Cilt: 6 Sayı: 2 Sayfa Aralığı: 243 - 250
Veri Tabanı: Fen

In this work, we used the density-functional tight-binding (DFTB) and investigate ZnO nanoparticle (NP)properties, i.e., the structural and electronic properties. First, a ZnO NP with ~0.9 nm including 258 atoms wascharacterized from 30×30×30 supercell based on the hexagonal crystal structure of ZnO. Second, HOMO,LUMO electronic properties, bandgap energies, Fermi levels and density of states (DOS), of the ZnO NP werecalculated. These properties were also analyzed in terms of temperature (up to 1000 K). The structural analysis,such as the number of bonds, segregation phenomena and radial distribution function (RDF) of two-bodyinteractions such as Zn-Zn, O-O, Zn-O were investigated using novel algorithms. Our results demonstrate thatthe number of Zn-Zn bonds is greater than that of O-O, and Zn-O bonds; thus, it appears that Zn atoms have agreater preference for Zn atoms. We also analyzed the density of state (DOS) and observed that ZnO NPdemonstrate a semiconductor-like character. The HOMO-LUMO energy gap increases while the temperaturegoes up. The results are found to be compatible with experimental data.

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