@article{article_647923, title={Controlling structural and electronic properties of ZnO NPs: Density-functional tight-binding method}, journal={Bilge International Journal of Science and Technology Research}, volume={3}, pages={35–39}, year={2019}, DOI={10.30516/bilgesci.647923}, author={Kurban, Mustafa and Kurban, Hasan and Dalkılıç, Mehmet}, keywords={Nanoparticle,N-doped ZnO,Electronic Structure,Data Science}, abstract={<p> <span style="font-size:11pt;line-height:107%;font-family:Calibri, sans-serif;">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 ( <i>n </i>),
order parameter ( <i>R </i>) 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. </span> <span style="font-size:11pt;line-height:107%;font-family:Calibri, sans-serif;">Our
results show that the total <i>n </i>
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. <a> <font color="#000000"> <span class="collabsible-text">The RDFs of Zn and O atoms
increase based on the increase in the content of N atoms. </span> </font> </a> The <i>R </i> 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 <span class="collabsible-text">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 </span>-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. </span> </p>}, publisher={Kutbilge Akademisyenler Derneği}