Investigating the Influence of Single Fe and Two Fe co-doping on the Structural and Magnetic Properties of Monolayer Pt2Te4 Pentagonal: A First Principle Study

The manipulation of magnetic characteristics in 2D materials is essential for their utilization in spintronic and magnetic devices. this study was carried out to investigate the doping process involving a single Fe dopant and the co-doping of two Fe impurities at the Pt site within the Pt2Te4 monolayer. The examination revealed that the introduction of a single iron (Fe) atom and a pair of Fe atoms into the non-magnetic semiconductor monolayer of Pt2Te4 leads to magnetic moments measuring 2 µB and 4µB, respectively. The origin of magnetic moments is observed predominantly around Fe-3d orbitals. In the instances of co-doping involving Fe-Fe substitution, four distinct configurations were examined. One of the configurations, specifically FeFe (1), was identified as the most stable due to its minimal energy level. This configuration also demonstrates a ferromagnetic coupling mechanism between the two Fe substitutions, a phenomenon that can be justified by the significant magnetic moment of 4µB.