Abstract

AbstractThe reaction rate of Li intercalation into Bi2Se3−xSx single crystals (x = 0, 0.025 and 0.05) increases with an increasing sulfur content in the crystals. This effect has been explained qualitatively by a change in the bond polarity in the Bi2Se3 due to the substitution of selenium atoms by sulfur atoms. This substitution results in a change in the electron density distribution and thus also in the width of the van der Waals gap between the structural layers, responsible for the course of intercalation. This explanation is supported by a quantum‐chemical calculation of the charges on the atoms of the Bi2Se3−xSx lattice manifesting and increase in the negative charge on Se atoms with an increasing value of x.

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