جسيمات اشباه الموصلات النانوية: تحضير وتشخيص وتحليل نظري للخواص الالكترونية والتركيبة

Semiconductor Nanoparticles: Synthesis, Characterization, and Theoritical Analysis of Electronic and Structural Properties

The chemical precipitation process was successfully used to prepare silver sulfide nanoparticles. By adjusting parameters such reaction time, starting materials concentration, reaction temperature, and solution pH, the growth process of Ag2S NPs was controlled. X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), Fourier transform infrared (FTIR), and field emission scanning electron microscopy (FE-SEM) were used to investigate the production of Ag2S in the presence and absence of Mn ions. The band gap energy was estimated using the UV-Vis spectrum, and it was determined to be 3.87 eV for pure silver sulfide and 3.93 eV for Ag2S NPs that were doped with Mn ions. This finding suggests the quantum confinement effect, which is believed to happen when particles are tiny.
Additionally, the synthesized pure and metal-doped nanomaterials’ optical characteristics were examined. Special programs; GaussianView 6.0, Gaussian 09W and Chem. Draw professional 15.0 were used to convert the theoretical portion of this molecules. Both before and after the addition of metal (Mn), the molecular geometry structures were precisely tuned to the low affinity energy thresholds of the Ag2S group. The structural and electrical characteristics of the AgSMn compound were examined using Density Functional Theory (DFT) calculations with B3LYP function and 3-21 G as a basis set. The energy gap (E𝒈), which results from the difference between those orbitals, was calculated and plotted for the molecular orbitals with high and low unoccupied bounds (HOMO&LUMO). When Mn was added, E𝒈is inereasing climbed from (2.37 to 2.46) eV, yielding a promising index showing that manganese ions have been replaced in the Ag2S lattice. Too long Furthermore, the electronic properties of the aforementioned structures were calculated, including the molecular electrostatic potential isosurface plot and contour plot of Ag2S and Ag2S:Mn, as well as the ionization potential (IP), electron affinity (EA), Ef, energy gap (𝑬𝒈), chemical potential (𝑪𝒑), electronegativity (χ), overall hardness (η), chemical softness (S), electrophilicity (𝛚), and nucleophilicity (ε).