Interface Structure of Ag/In₂O₃ Composite Material Studied with First Principles Calculations

To study the interfacial properties of Ag/In₂O₃, the interfacial binding energy, interfacial adhesion work, and interfacial electronic properties of Ag/In₂O₃ were calculated based on the first principles of density functional theory. The results show that the surface energy of 50 layers of In₂O₃ (110)-O and 48 layers of In₂O₃ (111)-O is small and the surface is stable. Ag(111) surface thickness of 10 layers is the most stable, based on which the Ag/In₂O₃ interface is established. In the established Ag/In₂O₃ interface, the Ag(111)/In₂O₃(110)-O interface has good stability, high interface bonding strength, and metallic characteristics. When the interface spacing is 3.0 Å, the interface stability is good. The charge redistribution at the interface results in the change of the density of the local atomic states, in which the change of Ag and O atoms is more obvious. In addition, the Ag/In₂O₃ interface is mainly bound by ionic bonds, and the interface part is well bound.