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Structure, Optical, Electronic and Chemical Characteristics of Novel (PVA-CoO) Structure Doped with Silicon Carbide

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Abstract

In the current work, the effect of increasing the number of atoms on the geometric, electronics and spectral properties of the PVA-CoO-SiC) structure was studied by Gaussian 0.9 program with help of Gaussian View 0.5 using density function theory, (DFT) with (LanL2DZ). The geometrical, electronic and spectroscopic properties of (PVA-CoO-SiC) (46Atom) and (PVA-CoO-SiC) (91Atom). The geometric properties included improving geometric optimization (bonds and angles).As for the electronics properties such as (Ionization potential,Electron affinity, Chemical hardness,Chemical softness, Electronegativity, Total energy, cohesive energy, energy gap, Electrophilicity and density of states),in addition to spectral properties, that involved (IR, Raman,UV-Visible). There was a direct effect on all the properties of the studied structure when number of atoms of the structure increase. The obtained results indicated to the PVA-CoO-SiC can be used for various modern applications.

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  1. College of Education for Pure Sciences, Department of Physics, University of Babylon, Hillah, Iraq

    Hind Ahmed & Ahmed Hashim

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Ahmed, H., Hashim, A. Structure, Optical, Electronic and Chemical Characteristics of Novel (PVA-CoO) Structure Doped with Silicon Carbide. Silicon 13, 4331–4344 (2021). https://doi.org/10.1007/s12633-020-00723-8

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