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<p>Nickel-doped zinc sulfide (Zn<sub>0.99</sub>Ni<sub>0.01</sub>S) quantum dots (QDs) stabilized with 3-mercaptopropionic acid (MPA) were synthesized at 100&#xa0;°C in a basic aqueous medium using a nucleation–doping strategy. The structural and optical properties of the Zn<sub>0.99</sub>Ni<sub>0.01</sub>S@MPA QDs were investigated using UV–visible absorption spectroscopy, transmission electron microscopy (TEM), and X-ray diffraction (XRD). The synthesized QDs are nearly monodisperse with an average diameter of ~ 3.52&#xa0;nm, and they crystallize in the zinc blende structure. Energy-dispersive X-ray analysis confirms Ni incorporation into ZnS without impurity phases. Magnetic measurements reveal ferromagnetic behavior, with a Curie temperature of 235&#xa0;K and a saturation magnetization of 0.55 emu g<sup>− 1</sup>. From the absorption edge, the optical band gap (3.45&#xa0;eV) and Urbach energy (0.76&#xa0;eV) were determined. The electronic properties of cubic Zn<sub>0.99</sub>Ni<sub>0.01</sub>S QDs were further examined using the mBJ-modified density functional theory (DFT), revealing a direct band gap of approximately 3.12&#xa0;eV. The comparison between experimental and theoretical band gap values shows good agreement, highlighting the reliability of the DFT approach for predicting the optical properties of these QDs. These results indicate the potential of the QDs for optoelectronic applications such as electron transport layers, UV-active devices, and tandem solar cells.</p>

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Optical, magnetic, and DFT study of Ni-doped ZnS quantum dots

  • 期刊论文

  • 发表日期：

    2026年5月22日

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  • Youssef Moualhi,
  • Houcine Labiadh,
  • Hedi Rahmouni,
  • Essebti Dhahri

摘要

Nickel-doped zinc sulfide (Zn0.99Ni0.01S) quantum dots (QDs) stabilized with 3-mercaptopropionic acid (MPA) were synthesized at 100 °C in a basic aqueous medium using a nucleation–doping strategy. The structural and optical properties of the Zn0.99Ni0.01S@MPA QDs were investigated using UV–visible absorption spectroscopy, transmission electron microscopy (TEM), and X-ray diffraction (XRD). The synthesized QDs are nearly monodisperse with an average diameter of ~ 3.52 nm, and they crystallize in the zinc blende structure. Energy-dispersive X-ray analysis confirms Ni incorporation into ZnS without impurity phases. Magnetic measurements reveal ferromagnetic behavior, with a Curie temperature of 235 K and a saturation magnetization of 0.55 emu g− 1. From the absorption edge, the optical band gap (3.45 eV) and Urbach energy (0.76 eV) were determined. The electronic properties of cubic Zn0.99Ni0.01S QDs were further examined using the mBJ-modified density functional theory (DFT), revealing a direct band gap of approximately 3.12 eV. The comparison between experimental and theoretical band gap values shows good agreement, highlighting the reliability of the DFT approach for predicting the optical properties of these QDs. These results indicate the potential of the QDs for optoelectronic applications such as electron transport layers, UV-active devices, and tandem solar cells.