In this study, using density functional theory, we investigate the structural, electronic, and magnetic properties of Fe adatom, interstitial, and substitutional configurations in monolayer ${1T}^{\prime }{\text{-WTe}}_2$. We find that under Te-poor conditions, Fe preferentially occupies topographically distinct tetrahedral interstitial sites, donating electrons to the host and stabilizing local magnetic moments, whereas under Te-rich conditions the preferred defect configuration switches to substitutional. Simulated scanning tunneling microscopy images of the interstitial defects reproduce key features found in experiment, suggesting the coexistence of multiple Fe-related defect configurations. The spin-orbit-coupled electronic properties with the computed Hubbard $U$ parameter reveal metallic behavior for the interstitial configuration, while the substitutional configuration largely retains the semimetallic electronic structure of pristine ${1T}^{\prime }{\text{-WTe}}_2$. The emergence of localized Fe ($3d$) states near the Fermi level, together with calculated work-function shifts and the local potential profile, indicates the $n$-type character, consistent with experimental observations. These findings provide a microscopic understanding of Fe-induced defect formation and the resulting electronic and magnetic properties of ${1T}^{\prime }{\text{-WTe}}_2$, guiding further experimental investigations and the development of defect-engineered two-dimensional quantum materials for future spintronic and magnetic-device applications.

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• Flat bands
• Spin-orbit coupling
• Transition metal dichalcogenides
• Density functional theory
• First-principles calculations