First-Principles Study on the Effect of Si/O Doping on the Stability of the Fe/Zn Interface

In this study, first-principles calculations were employed to analyze the effect of Si and O doping on the electronic structure of the Fe/Zn interface, aiming to reveal the mechanism underlying the degradation of its interfacial stability. Through detailed analysis of bond population, charge density, differential charge density, as well as total density of states (TDOS) and partial density of states (PDOS), the following findings were obtained: After Si and O doping, the charge distribution at the Fe/Zn interface exhibits local aggregation or sparsity. The differential charge density shows a redistribution of charges, and the charge density in the Fe-Zn bonding region changes. In terms of density of states, the contribution of orbitals related to Fe and Zn atoms to the density of states near the Fermi level is altered. The hybridization between the orbitals of Si/O atoms and those of Fe/Zn atoms affects the electronic interaction. Comprehensive analysis indicates that the degradation of Fe/Zn interfacial stability caused by Si and O doping is mainly attributed to the following factors: it modifies the chemical bonding, induces lattice distortion which generates internal stress, enhances the inhomogeneity of charge distribution, and weakens the bonding force between Fe and Zn atoms. This research provides a theoretical basis for the performance regulation of related material systems.