The high electric conductivity, low cost and optical properties of silver nanomaterials, especially nanowires, make them interesting candidates for the manufacture of new electronic devices, such as touch screen technology or photovoltaic panels. However, because of the potential for Ag + release and the higher risk of cellular contamination due to the wire shape, their cytotoxicity has raised health concerns for humans and other organisms. In that context, developing a safer-by-design strategy for silver nanowires is a key factor in manufacturing and commercializing safe and effective nanomaterial enabled devices. Sulfidation, a process that naturally occurs on silver (such as seen on tarnished silverware) and prevent their dissolution, represents a promising and cost-effective green passivation strategy which limits the Ag + release and cytotoxicity. However, it is important to ensure that this process does not alter the
material’s conductive and optical properties. In this study we use ab initio molecular dynamics simulations, to understand the mechanisms of electrical conduction in Ag 2 S bulk structures that can grow on silver nanowires after sulfidation. The first step of our approach is to better understand the structure of low and high temperature silver sulfide, especially the dynamical process giving rise to the superionic behavior. A structural analysis between the low (300 K) and high (450 – 600 K) temperature phases suggest very minor structural modifications, making the phase transition barely perceptible. For the high temperature phase, we found that silver atoms diffuse in a liquid-like behavior, with no preferred diffusion pathways, inside a rigid sulfur sublattice.