First-Principles Calculations of Plasmon-Induced Hot Carrier Properties of μ-Ag3Al

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Abstract
Non-radiative decay of surface plasmon (SP) offers a novel paradigm for efficient conversion of photons into carriers. However, the narrow bandwidth of SP has been a significant obstacle to the widespread applications. Previously, research and applications mainly focused on noble metals such as Au, Ag, and Cu. In this article, we report an Ag-Al alloy material, μ-Ag3Al, in which the surface plasmon operating bandwidth is 1.7 times that of Ag and hot carrier transport properties are comparable with those of AuAl. The results show that μ-Ag3Al allows efficient direct interband electronic transitions from ultraviolet (UV) to near infrared range. Spherical nanoparticles of μ-Ag3Al exhibit the localized surface plasmon resonance (LSPR) effect in the ultraviolet region. Its surface plasmon polariton (SPP) shows strong non-radiative decay at 3.36 eV, which is favorable for the generation of high-energy hot carriers. In addition, the penetration depth of SPP in μ-Ag3Al remains high across the UV to the near-infrared range. Moreover, the transport properties of hot carriers in μ-Ag3Al are comparable with those in Al, borophene and Au-Al intermetallic compounds. These properties can provide guidance for the design of plasmon-based photodetectors, solar cells, and photocatalytic reactors.
Funding Information
  • Natural Science Basic Research Program of Shaanxi (2022JZ-04, 62274124, 2025JC-YBQN-802, ZYTS25280)
  • National Natural Science Foundation of China (2022JZ-04, 62274124, 2025JC-YBQN-802, ZYTS25280)
  • Natural Science Basic Research Program of Shaanxi (2022JZ-04, 62274124, 2025JC-YBQN-802, ZYTS25280)
  • Fundamental Research Funds for the Central Universities (2022JZ-04, 62274124, 2025JC-YBQN-802, ZYTS25280)

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