Microscopic characterization and interfacial properties of the Ag/CuO interface: Structure and binding properties of the interface based on first-principles calculations

Abstract

For the AgCuOIn2O3SnO2 electrical contact composites, the interfacial bonding state and microstructure of each oxide with the silver matrix are still unknown, and in order to elucidate the interfacial state between Ag and CuO, first-principles calculations based on density-functional theory are used to establish the low-exponential surfaces of Ag and CuO, respectively, and to perform convergence tests. The computational results show that the Ag (111) surface and the CuO(100)-CuO surface are the most stable surfaces among the respective low-exponential surfaces, and thus the Ag (111) surface and the CuO(100)-CuO surface are selected to constitute the interfacial model, and the atomic structure, the adhesion work, and the interfacial energies of the interfaces are systematically analyzed. The calculation results show that the Ag (111)/CuO(100)-CuO interface has metallic properties and still has strong electrical conductivity, when the interface spacing d0 = 3.0 Å, the interfacial adsorption work is the largest, and the value of the interfacial energy is the lowest and positive, which indicates that the Ag (111)/CuO(100)-CuO interface exists stably thermodynamically, and the interfacial stability is relatively good. Moreover, the Ag/CuO interface is bonded by ionic bonding and partial covalent bonding, the interface is well bonded, and the O atoms play a more critical role in the interfacial bonding, and the accuracy of the calculated results is verified by experiments.