Enhancing Wettability of Cu(3)P/Cu Systems through Doping with Si, Sn, and Zr Elements: Insights from First Principles Analysis

Explaining the wetting mechanism of Cu–P brazing materials and Cu remains challenging. This fundamental research aims to reveal the wettability mechanism of Si, Sn, and Zr doping on the interfacial bond strength of the Cu(3)P/Cu system through the first principles study. We carried out several sets of calculations to test the validity of the result; included in the work are those used to establish the interfacial structure and to analyze the effect of doping on the wettability. Specific analysis was carried out in terms of three aspects: the work of adhesion ([Formula: see text]), the charge density difference, and the density of states (DOS). The calculated results show that doping with Si, Sn, and Zr elements can effectively improve the wettability within the CuP/Cu interface with very high accuracy, and is particularly effective when doped with Zr. These results provide an insightful theoretical guide for enhancing the CuP/Cu system’s wettability by adding active elements.