Abstract
Based on the calculations from the first principles, we obtained the distributions of valence electron densities and electron energy spectra for a CdS film with different oxygen concentrations. According to the results of calculations, it is established that during the adsorption of oxygen atoms on the surface of CdS, oxygen taking electrons from the surface atoms of the CdS film, increases its catalytic activity. The oxygen concentration should not exceed 12.5%.
Highlights
Based on calculations from the first principles, we obtained the result of the calculations of the density of valence electrons and electronic energy spectra for CdS film with different oxygen content
With an increase in the concentration of oxygen more than 12.5%, there is a decrease in the number of free bonds, which leads to a decrease in catalytic activity, that is, the degradation of the CdS film and a decrease in the photocurrent [18,19,20]
To study the mechanism of dissociation of oxygen atoms on the CdS surface, we obtained the distributions of valence electrons by energy zones and the intersections of spatial distributions of the density of valence electrons in planes (100) and (110) of an eightlayer CdS film without oxygen, and CdS film with different oxygen concentration content
Summary
Based on calculations from the first principles, we obtained the result of the calculations of the density of valence electrons and electronic energy spectra for CdS film with different oxygen content. The formulation of minimization of energy functionality (2) in relation to single-part orbitals when imposing additional orthonorming conditions on them leads to single-part equations of Cohn and Shem:. In these calculations, the single-part wave function decomposed into a row behind flat waves, the length of the series was chosen so that about 30 flat waves came to the base atom. In the case of searching only electron variables at fixed atomic athes, the Cohn and Shem matrix was calculated for the equation (3) at a certain value of the wave vector from the Briluen zone of an artificial super-grid with a tetragonal elementary cell to be studied. The parameters of the basis of the primitive super-grid of tetragonal type were such that in the directions X and Y it is possible to simulate an infinite surface of the film, and in the direction of Z – Fig. 3 Oxygen adsorption mechanism on CdS surface (100): (a) impurity-free CdS; CdS film with oxygen over Cd atoms ((b) at a distance of 5.8 Å, (c) at a distance of 4.36 Å); (d) CdS edible film partially substitution of Cd surface atoms with oxygen from dislociated O2 molecule
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