Electronic structure, magnetism and optical properties of 4d transition metal adsorbed MoSi2N2P2 monolayer

First-principles calculations of a MoSi₂N₂P₂ monolayer indicate that adsorbed 4d transition-metal atoms can produce metallic, magnetic and element-specific optical properties. The study examined yttrium, zirconium, niobium, molybdenum, technetium, ruthenium, rhodium, palladium, silver and cadmium on the pristine two-dimensional material. According to the results, all ten atoms could be stably adsorbed, while every adsorbate–monolayer system exhibited metallic properties.

Not all of the configurations became magnetic. Adsorption of yttrium, zirconium, niobium, technetium or silver induced magnetic properties, while the molybdenum-, ruthenium-, rhodium-, palladium- and cadmium-adsorbed systems did not. The authors identify this combination as making the Zr-adsorbed monolayer a promising candidate for high-density spintronic storage, although the reported evidence comes from calculations rather than an experimental device.

The calculated optical responses varied substantially with the adsorbed element. Technetium and zirconium enhanced infrared absorption, niobium improved visible-light absorption, and cadmium dramatically enhanced ultraviolet photoconductivity. The authors propose the Tc- and Zr-adsorbed systems as possible material candidates for wavelength-specific infrared detectors, the Nb-adsorbed system for visible-light detection, and the Cd-adsorbed system for ultraviolet photodetection.

The work is a computational investigation of electronic structure, magnetism and optical properties, rather than an experimental demonstration. Its scope is limited to the ten selected 4d transition metals adsorbed on a single MoSi₂N₂P₂ monolayer. Within that model, the central result is a clear division between two classes of behavior: every adsorbate produces a metallic system, but only Y, Zr, Nb, Tc and Ag generate magnetic properties.

The authors present the combined results as a strategy for expanding the multifunctionality of the two-dimensional material through single-atom adsorption, with Zr-adsorbed MoSi₂N₂P₂ highlighted for spintronic storage and selected adsorbates highlighted for infrared, visible-light and ultraviolet photodetection concepts.

Subject of Research: Computed electronic, magnetic and optical properties of 4d transition metals adsorbed on a MoSi₂N₂P₂ monolayer

Article Title: Electronic structure, magnetism and optical properties of 4d transition metal adsorbed MoSi2N2P2 monolayer

Article References: Xu, B., Yang, M., Xiao, L., Jia, S., Fang, J., Yang, Q., Zhou, D., Wang, Y., & Yi, L. (2026). Electronic structure, magnetism and optical properties of 4d transition metal adsorbed MoSi2N2P2 monolayer. Journal of Materials Science, 61(42), 33019-33046. https://doi.org/10.1007/s10853-026-13711-x

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DOI: 10.1007/s10853-026-13711-x

Keywords: MoSi₂N₂P₂ monolayer, 4d transition metals, first-principles calculations, single-atom adsorption, perpendicular magnetic anisotropy, spintronic storage, infrared absorption, visible-light absorption, ultraviolet photoconductivity, two-dimensional materials, Electronic, structure