Simulations of zns deposition on Ag2S surface and formation of Ag2S/ZnS heteronanostructure

Simulation of ZnS deposition from aqueous solution on a surface of crystalline Ag2S has been performed to determine the features of formation of Ag2S/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 Ag2S [001] surface. By classical molecular dynamics it was established that sulfur atoms initially are adsorbed on the Ag2S. Zinc atoms were shown to be adsorbed after sulfur atoms. However, the final location of the first adsorbed Zn layer was closer to the Ag2S surface than location of the first adsorbed S layer. Density functional theory calculation showed that Zn atoms were indeed closer to Ag2S surface and confirmed classical molecular dynamics results. However, density functional theory results are more precise since they made possible to account for Ag2S surface reconstruction.