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Topological nodal-line semimetals have emerged as a fascinating class of materials due to their protected band crossings and unique electronic properties. Among them, ZrSiS stands out as a typical system with nodal-line and high carrier mobility. While its bulk properties have been extensively studied, the optical and plasmonic behaviors of its monolayer and bilayer ZrSiS remain largely unexplored. Understanding these low-dimensional forms is crucial for harnessing their potential in nanophotonics and optoelectronic devices. This work, based on first-principles calculations, systematically investigates the electronic band structure, optoelectronic conductivity, optical response, and surface plasmon polariton (SPP) characteristics of monolayer and bilayer ZrSiS. The results were compared with those of bulk materials and typical two-dimensional materials argentene to explore their advantages and disadvantages in all aspects and application prospects. Our results show that layered ZrSiS exhibits distinctive conductivity features arising from its topological nodal-line bands, displaying a significant intraband response in the infrared regime and interband response in the visible range. Analysis of the optical properties reveals that both mono/bilayer structures possess high absorption (significantly exceeding that of graphene) and tunable reflection/transmission windows from the infrared to visible spectrum. Furthermore, regarding plasmonic properties, we find that monolayer and bilayer ZrSiS support SPP in the infrared to visible range (monolayer: 0.5-4 eV; bilayer: 0.4-2.5 eV). These SPP are highly localized, with confinement ratios several times larger than those of bulk ZrSiS, while maintaining propagation lengths on the order of micrometers in the infrared regime. In conclusion, monolayer and bilayer ZrSiS combine tunable electronic structure, high optical absorption, and strongly confined surface plasmons, making them promising candidates for advanced nanophotonic and infrared optoelectronic applications. Their layer-dependent properties offer additional degrees of freedom for device design, paving the way for next-generation tunable plasmonic and photonic devices.
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Keywords:
- surface plasmon polariton /
- mono/bilayer ZrSiS /
- optical properties /
- first-principles calculate
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