A first principles calculations to analysis of ferromagnetic stability in 2-dimensional layered structure M-doped MXene Ti3C2 (M=Fe, Mn, Ni) for solar cell application

MXenes, specifically MXene $${{Ti}}_{3}{C}_{2}$$ , are an emerging class of two-dimensional transition metal carbides that have obtained significant attention due to their versatile properties and potential applications through the surface functionalization approach. The surface functionalization of MXenes offers immense possibilities to tailor their properties for a wide range of applications, making them highly flexible materials for next-generation technologies. The current study, using first-principles calculations, has explored the surface decoration of $${{Ti}}_{3}{C}_{2}$$ MXene with transition magnetic metals (Fe, Mn, and Ni) to influence their optical, electrical, and magnetic properties. Energy band structures and associated density of states result confirmed that peaks of the d-orbital dominate the electronic states in the Fe, Mn, and Ni- $${{Ti}}_{3}{C}_{2}$$ composite. More interestingly, the optical absorption coefficient within ultraviolet and visible infrared regions may be significantly increased by surface decorating with transition magnetic metals Fe, Mn, and Ni- $${{Ti}}_{3}{C}_{2}$$ composite. The remarkably improved optical absorption characteristics over a broad-spectral range may be attributed to the enlargement of the interlamellar space along with more active sites and more electronic mobility. The ferromagnetic simulated results revealed that pristine $${{Ti}}_{3}{C}_{2}$$ MXene and Ni- $${{Ti}}_{3}{C}_{2}$$ and $${\rm{Fe}}-{{Ti}}_{3}{C}_{2}$$ composites are stable and have magnetic moments of 2.10 µB and 3.04 µB, respectively, and confirmed that Fe, Mn, and $${\rm{Ni}}-{{Ti}}_{3}{C}_{2}$$ composite is a soft ferromagnetic material. The doped MXene demonstrated a good improvement in ferromagnetic performance as compared to the $${{Ti}}_{3}{C}_{2}$$ MXene. These results suggest that 2D M-depoed Ti3C2 MXene (M=Fe, Mn, Ni) materials are superior for solar cell and spintronic device applications.