Can Iron Be Embedded between Zigzag Mo Chains of the 1T′-MoTe2 Monolayer To Induce Magnetism?: A First-Principles Study

Molybdenum dichalcogenides are remarkable two-dimensional materials with promising applications in electronics, optoelectronics, and energy storage. Modifying a synthesized MoTe₂ layer by embedding extra metal atoms into lattice voids induces novel electronic and magnetic properties, enabling quantum phenomena. Our density functional theory (DFT) calculations explore post-growth Fe deposition in 2H- and 1T'-MoTe₂ phases, evaluating adatom, interstitial (Int), and substitutional (Sub) configurations. Formation energy results indicate that Fe favors Int sites under Te-limited conditions in both phases, with higher affinity and enhanced magnetism in 1T'. Simulated scanning tunneling microscopy images align with Fe-doping experiments in isoelectronic 1T'-WTe₂, showing inconclusive Fe locations. DFT results highlight for the first time the ability to enhance MoTe₂ functionality by embedding impurity metals in zigzag chains, enabling applications in quantum technologies and catalysis.