الدراسة النظرية والتجريبية لخصائص الهياكل النانوية لمادة شبه الموصلة ZnSe

Theoretical and Experimental Study of the Properties of ZnSe Semiconductor Nanostructures

Zinc selenide (ZnSe) is prepared by chemical deposition. The formation of ZnSe nanoparticles in the absence and presence of EDTA was confirmed through Field emission Scanning Electron Microscopy (FE-SEM), Energy Dispersive X-ray Spectroscopy (EDX), Fourier transform infrared (FT-IR), X-Ray Diffraction (XRD), and Raman spectroscopy. The UV-visible spectrum was used to estimate the band gap energy and it turned out to be (3.32 ev and 3.54 ev) for both uncapped ZnSe and EDTA capped ZnSe nanoparticles. The optical properties of the prepared nanomaterials covered with the polymer or not covered were also studied. Then the theoretical part of this work was moved using special program Gaussian View 6.0 Gaussian 09W Chem Draw don professional 15.0, In order to the results of the practical part with the theoretical one.
In this study EDTA acting as a capping agent. The samples were prepared and analyzed using a variety of analytical techniques, The results showed that EDTA acts as an effective capping agent, regulating the size of the nanoparticles and preventing aggregation, resulting in enhanced stability of ZnSe. UV-Vis spectroscopy measurements revealed an optical band gap suitable for optoelectronic applications, with EDTA influencing the material’s optical properties. XRD analysis revealed the formation of a well-ordered crystalline structure with a significant reduction in crystal size due to the effect of EDTA characteristics of zinc selenium.
The purity of material’s was enhanced by the capping, which also stopped the production of unwanted contaminants, as demonstrated by the FTIR and Raman data, which clearly showed an interaction between ZnSe and EDTA. When the prepared sample was subjected to EDS analysis, the elements were distributed uniformly.
Low affinity energy thresholds were precisely tailored into the Zn3Se3 cluster’s molecular geometry configurations both before and after the addition of ethylenediaminetetraacetic acid (EDTA). Theory of density functionals and the structural and electronic characteristics of the Zn3Se3-EDTA composite were examined using DFT/B3LYP calculations using the 6-113G (d, p) basis set. Comprehensive vibrational mode frequencies were methodically examined using potential energy distribution as a basis for analysis. Theoretical conclusions regarding the active peaks of the O–H, N–H, C=O, and Zn–Se functional groups were evaluated using the FTIR spectra of the designated compounds. The energy gap (E𝒈) resulting from the difference between those orbitals was computed and plotted using the frontier high occupied and low unoccupied molecular orbitals (HOMO&LUMO). Before and after adding EDTA, the promising indicator was achieved at increasing E𝒈 from 0.03833 eV to 0.1379 eV, highlighting the capping agent effect of the organ compound on the Zn3Se3 surface. In addition, the molecular electrostatic potential is surface and contour diagram of Zn3S3 and Zn3S3_EDTA were determined, along with electronic properties of the stated structures, including Ionization potential (IP), Electron affinity (EA), Ef, Energy Gap (𝑬𝒈), Chemical Potential (𝑪𝒑), Electronegativity (χ), Global Hardness (η), Chemical Softness (S), Electrophilicity (𝛚) and Nucleophilicity (ε),
The study concluded that the properties of the nanomaterial, such as stability and size control are much improved when EDTA is used as a capping agent during the manufacture of ZnSe.