DETECTION OF NA ATOMIC CONCENTRATION BY LAYERED CHALCOGENIDES OF TIN: AB INITIO CALCULATION
Journal Title: Сенсорна електроніка і мікросистемні технології - Year 2019, Vol 16, Issue 1
Abstract
The purpose of this work was to study the properties of layered SnS2 , depending on the concentration of Na atoms intercalated in them. Within the methods of electron density functional and ab initio pseudopotential, we have computational experiments on atomic models that reproduce the infinite monolayers SnS2 with intercalated atoms in their interlayer space of Na atoms of different quantities are performed. To reproduce two infinite in a plane monolayers SnS2 , consisting of two atomic layers of sulfur separated by an atomic layer of tin, the atomic basis of the primitive cell consisted of 8 sulfur atoms and 16 tin atoms. In this case, in the interlayer space SnS2 could be from 0 to 16 sodium atoms per cell placed according to their location in a solid body at low temperatures, which corresponded to a two-dimensional concentration of 0 to 100%. We have obtained the spatial distributions of the density of valence electrons and the electron gap energy spectra, the bond of change in the conductivity of the material has been established, depending on the concentration of the intercalated sodium atoms. A monotonous decrease in the band gap width with an increase in the number of sodium atoms in the layer of SnS2 monolayers to a concentration of 40% was recorded. At concentrations of sodium atoms in the layer more than 40% monotony disappears, which reduces the uniqueness of the resistive reaction of monolayers SnS2 on the content of their sodium atoms.
Authors and Affiliations
R. M. Balabai, Yu. O. Prikhozha, O. H. Tadeusz
Keywords
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- EP ID EP670158
- DOI 10.18524/1815-7459.2019.1.159487
- Views 81
- Downloads 0
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