Open AccessSimulations of ZnS deposition on Ag2S surface and formation of Ag2S/ZnS heteronanostructure
Author(s) -
I. A. Balyakin,
С. И. Садовников
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.179
H-Index - 26
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/1008/1/012020
Subject(s) - adsorption , density functional theory , deposition (geology) , molecular dynamics , sulfur , aqueous solution , zinc , layer (electronics) , materials science , surface (topology) , chemistry , crystallography , chemical physics , computational chemistry , nanotechnology , metallurgy , geometry , mathematics , paleontology , sediment , biology
Simulation of ZnS deposition from aqueous solution on a surface of crystalline Ag 2 S has been performed to determine the features of formation of Ag 2 S/ZnS heteronanostructures. The classical molecular dynamics and density functional theory have been used to study the features of the initial stages of ZnS growth on Ag 2 S [001] surface. By classical molecular dynamics it was established that sulfur atoms initially are adsorbed on the Ag 2 S. Zinc atoms were shown to be adsorbed after sulfur atoms. However, the final location of the first adsorbed Zn layer was closer to the Ag 2 S surface than location of the first adsorbed S layer. Density functional theory calculation showed that Zn atoms were indeed closer to Ag 2 S surface and confirmed classical molecular dynamics results. However, density functional theory results are more precise since they made possible to account for Ag 2 S surface reconstruction.