Electronic and Magnetic Effects of Intrinsic Vacancies in ZnTe Nanosheets: A First-Principles Study

This dataset contains the full manuscript and supplementary materials for a first‑principles density functional theory (DFT) investigation of intrinsic defect–driven electronic and magnetic behavior in two‑dimensional ZnTe nanosheets. The study examines how zinc (V_Zn) and tellurium (V_Te) vacancies modify the electronic structure, bandgap, spin polarization, and magnetic moment distribution of ZnTe monolayers. Pristine ZnTe nanosheets exhibit non‑magnetic semiconducting behavior, whereas Zn vacancies strongly alter the electronic structure and induce half‑metallicity with full spin polarization, mainly localized on Te atoms neighboring the vacancy. Tellurium vacancies, in contrast, do not generate magnetism and preserve the semiconducting character. Formation energy analysis shows that vacancy creation is more favorable at surface sites than in interior (bulk‑like) positions. These results establish intrinsic Zn vacancies as key defects capable of activating magnetism in ZnTe without transition‑metal doping. The findings highlight the potential of vacancy‑engineered ZnTe nanosheets for future spintronic and optoelectronic device applications, and the dataset may support further computational or experimental research involving defect‑induced magnetism in low‑dimensional II–VI semiconductor systems.