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Journals / Bilge International Journal of Science and Technology Research / 2019 / Cilt: 3 Sayı: 0 Özel Sayı

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

Mustafa Kurban(KIRŞEHİR AHİ EVRAN ÜNİVERSİTESİ)0000-0002-7263-0234
Hasan Kurban(SİİRT ÜNİVERSİTESİ)
Mehmet Dalkılıç
Pages
35–39
Publication Date
2019-12-31
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
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Key Findings & Data:The RDFs of Zn and O atoms increase based on the increase in the content of N atoms.
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Conclusion & Impact: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.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Nanoparticle · N-doped ZnO · Electronic Structure

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. T he 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.

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Cite This Article

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, Cilt: 3 Sayı: 0 Özel Sayı, 35–39. https://doi.org/10.30516/bilgesci.647923

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