Year 2019, Volume 3 , Issue 0, Pages 35 - 39 2019-12-31

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

Mustafa KURBAN [1] , Hasan KURBAN [2] , Mehmet DALKILIÇ [3]

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.

Nanoparticle, N-doped ZnO, Electronic Structure, Data Science
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Primary Language en
Subjects Materials Science, Multidisciplinary
Journal Section Research Articles

Orcid: 0000-0002-7263-0234
Author: Mustafa KURBAN (Primary Author)
Country: Turkey

Author: Hasan KURBAN
Country: Turkey

Author: Mehmet DALKILIÇ
Country: United States


Publication Date : December 31, 2019

APA Kurban, M , Kurban, H , Dalkılıç, M . (2019). Controlling structural and electronic properties of ZnO NPs: Density-functional tight-binding method . Bilge International Journal of Science and Technology Research , ICONST 2019 , 35-39 . DOI: 10.30516/bilgesci.647923

Co Katkılı SnO2 Numunelerinin Sentez ve Karakterizasyonu
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