Interface Engineering at Sc₂C MXene and Germanium Iodine Perovskite Interface: First-Principles Insights

In recent years, Ge-based halide perovskite has gained increasing attention due to its potential in the development of lead-free perovskite solar cells. Here, through first-principles calculations, we explored the possibilities to enhance the optoelectronic properties of Ge-based perovskites via interfacial engineering between germanium iodine perovskite and 2D scandium-carbide MXene with various termination groups including F, O, and OH. We first evaluated the relative stability of the material interfaces and found that MAI-terminated interfaces are energetically more favorable than the GeI₂-terminated interfaces. The MAI/F interface exhibits a type-II band alignment that can promote the photogenerated electron-hole separation. Moreover, the work function of the heterostructures can be tuned from 2.60 to 4.45 eV via using various termination groups. Additionally, 2D Sc₂C MXene can also significantly enhance the light absorption. These results indicate that the 2D MXene serves as one promising candidate for optimizing the properties of perovskite solar cells via interface engineering.