Controlling structural and electronic properties of ZnO NPs: Density-functional tight-binding method

Year 2019, , 35 - 39, 31.12.2019

Mustafa Kurban , Hasan Kurban Mehmet Dalkılıç

https://doi.org/10.30516/bilgesci.647923

Cited By: 1

Abstract

We carried out a thorough examination of the
structural and electronic features of undoped and Nitrogen (N)-doped ZnO
nanoparticles (NPs) by the density-functional tight-binding (DFTB) method. By
increasing the percent of N atoms in undoped ZnO NPs, the number of bonds (n),
order parameter (R) and radial distribution function (RDF) of two-body
interactions such as Zn-Zn, N-N, O-O, N-O, etc. were investigated using novel
algorithms. Our
results show that the total n
of Zn-Zn interactions is greater than that of Zn-Zn, N-N, N-O, and O-O; thus,
it means that Zn atoms have a greater preference for N or O atoms. The RDFs of Zn and O atoms
increase based on the increase in the content of N atoms. The R of Zn, O and N atoms demonstrate that O
and N atoms tend to locate at the center, whereas Zn atoms tend to reside on
the surface. The density of state (DOS) indicates that the undoped and
N-doped ZnO NPs demonstrate a semiconductor-like behavior that is coherent with
measured data. The HOMO-LUMO energy gap decreases from -4.717 to -0.853
eV. n increase in the content of N atoms contributes to the destabilization of
ZnO NPs due to a decrease in the energy gap.

Keywords

Nanoparticle, N-doped ZnO, Electronic Structure, Data Science

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