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
  • Aradi, B., Hourahine, B., Frauenheim, T. (2007). DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method. J. Phys. Chem. A 111, 5678-5684.
  • Barzinjy, A. A., Mustafa, S., Ismael, H. H. J. (2019). Characterization of ZnO NPs Prepared from Green Synthesis Using Euphorbia Petiolata Leaves. EAJSE 4, 74-83.
  • Chang S-P., Chen, K-J. (2012). Zinc Oxide NP Photodetector. J. Nanomater. 2012, 1-5.
  • Czajkowski, M. A., Koperski, J. (1999). The Cd2 and Zn2 van der Waals dimers revisited. Correction for some molecular potential parameters. Spectrochim. Acta, Part A 55, 2221-2229.
  • Gaus, M., Goez, A., & Elstneri, M. (2013). Parametrization and Benchmark of DFTB3 for Organic Molecules. J. Chem. Theory Comput. 9, 338-354.
  • Kubillus, M., Kubař, T., Gaus, M., Řezáč, J., & Elstner, M. (2015). Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems. J. Chem. Theory Comput. 11, 332–342.
  • Kurban, M. (2018). Size and composition dependent structure of ternary Cd-Te-Se nanoparticles. Turk. J. Phys. 42, 443-454.
  • Kurban, M. Malcıoğlu, O. B. Erkoç Ş. (2016). Structural and thermal properties of Cd-Zn-Te ternary NPs: Molecular-dynamics simulations. Chem. Phys. 464, 40-45.
  • Kushwaha, A. K. (2012). Lattice dynamical calculations for HgTe, CdTe and their ternary alloy CdxHg1−xTe. Comp. Mater Sci. 65, 315-319.
  • NIST Standard Reference Database (2019). Experimental bond lengths. https://cccbdb.nist.gov/expbondlengths1.asp. (Access Date: 10.05.2019).
  • Wang, CL., Zhang, H., Zhang, JH., Li, MJ., Sun, HZ., Yang, B. (2007). Application of Ultrasonic Irradiation in Aqueous Synthesis of Highly Fluorescent CdTe/CdSCore-Shell Nanocrystals. J. Phys. Chem. C111, 2465-2469.
  • Wu, X., Wei, Z., Liu, Q., Pang, T., Wu, G. (2016). Structure and bonding in quaternary Ag-Au-Pd-Pt clusters. J Alloy. Compd. 687, 115-120.
  • Yang, P., Tretiak, S., Masunov, A. E., Ivanov, S. (2008). Quantum chemistry of the minimal CdSe clusters. J. Chem. Phys. 129, 074709-1—074709-12.
  • Zhang, Y., Nayak, TR., Hong, H., Cai, W. (2013). Biomedical applications of zinc oxide nanomaterials. Curr. Mol. Med. 13(10), 1633-1645.
Primary Language en
Subjects Materials Science, Multidisciplinary
Journal Section Research Articles
Authors

Orcid: 0000-0002-7263-0234
Author: Mustafa KURBAN (Primary Author)
Institution: KIRŞEHİR AHİ EVRAN ÜNİVERSİTESİ
Country: Turkey


Author: Hasan KURBAN
Institution: SİİRT ÜNİVERSİTESİ
Country: Turkey


Author: Mehmet DALKILIÇ
Country: United States


Dates

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
Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi
Tankut ATEŞ
https://doi.org/10.35193/bseufbd.712514