Which Oxide for Low-Emissivity Glasses? First-Principles Modeling of Silver Adhesion.

Density functional theory (DFT) calculations were performed to assess the work of adhesion of silver layers deposited on metal oxide surfaces differing by their chemical nature (ZnO, TiO, SnO, and ZrO) and their crystallographic face. The calculated work of adhesion values range from ∼0 to 3 J m and are shown to originate from the interplay between ionic (associated with charge transfer at the interface) and covalent (as probed by atomic bond orders between silver and the metal oxide atoms) interactions. The results are discussed in the context of the design of silver/metal oxide interfaces for low-emissivity glasses.