Abstract
The electronic and magnetic characteristics of two-dimensional materials have been the focus of attention in order to a wider range of spintronic applications. By using first-principles calculations, H atomic adsorption converts single-layer FePS3 from semiconductor to half-metal while Li makes it to metal. We also find that the magnetic ground state of intrinsic FePS3 can be converted from antiferromagnetic to ferromagnetic by adsorbing H atoms, while alkali-metal atoms have no effect on it. Furthermore, the magnetic ground state is found sensitive to the numbers of H adatom on the surface of FePS3 and demonstrates a vibration behavior. The present findings regarding a surface-adsorption-tuned bandgap and magnetism controlled by the adsorption concentration in a two-dimensional van der Waals magnets could lead to potential applications in next-generation magnetic memory storage, sensors and spintronic.
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Acknowledgements
This work was supported by National Natural Science Foundation of China (No.11804301), the Natural Science Foundation of Zhejiang Province (No. LY21A040008 and LQ18E020003), the Fundamental Research Funds of Zhejiang Sci-Tech University (No.2021Q043-Y and 2019Q073), Open Foundation of Key Laboratory of Optical Field Manipulation of Zhejiang Province (ZJOFM-2020-006).
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Wu, X., Shen, Z., Xiao, W. et al. Tunable band gap and transition between antiferromagnetism and ferromagnetism by surface adsorption in single-layer FePS3. J Mater Sci: Mater Electron 33, 1871–1876 (2022). https://doi.org/10.1007/s10854-021-07386-0
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DOI: https://doi.org/10.1007/s10854-021-07386-0