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Solar-Weighted SOI and APF Analysis of Pd@SiO₂@TiO₂ MIS Core–Shell Nanostructures Toward Efficient Solar-Driven Applications
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DOI：10.1007/s11468-026-03432-x.png)
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Abstract
En 中文
Hybrid metal–insulator–semiconductor (MIS) nanostructures provide a powerful platform for enhancing solar-driven photocatalysis by combining plasmonic light concentration with controlled interfacial carrier dynamics. In this work, the optical response and solar-harvesting performance of a concentric Pd@SiO₂@TiO₂ core–shell nanostructure are systematically investigated using full-wave finite-difference time-domain (FDTD) simulations. The influence of key geometric parameters—including Pd core radius, SiO₂ spacer thickness, and TiO₂ shell thickness—is analyzed through spectral characteristics and solar-weighted metrics, namely the Solar Overlap Integral (SOI) and Absorbed Photon Flux (APF). The MIS architecture induces plasmon hybridization, giving rise to antibonding and bonding modes that extend absorption into the near-UV and visible regions. The SiO₂ spacer plays a dual role by suppressing interfacial losses while regulating near-field coupling, yielding an optimal thickness of ~ 2 nm for maximizing solar-weighted performance. Increasing both the TiO₂ shell thickness and Pd core size leads to a monotonic enhancement in absolute SOI and APF, driven by increased absorption volume, stronger plasmonic response, and improved spectral alignment with solar irradiance. In contrast, volume-normalized metrics reveal different optimal conditions. Thinner TiO₂ shells exhibit higher intrinsic efficiency due to effective utilization of the active semiconductor region. Similarly, the normalized SOI and APF show a clear optimum at a Pd core radius of ~ 30 nm, reflecting a balance between enhanced plasmonic coupling and efficient energy localization within the TiO₂ shell. The combined analysis of absolute and normalized performance metrics highlights a fundamental trade-off between total photon harvesting and intrinsic efficiency. These findings establish clear design guidelines for optimizing plasmon–semiconductor coupling in MIS nanostructures and provide a quantitative framework for evaluating and engineering solar-driven optical absorption and photon utilization, which are indicative of enhanced carrier generation potential rather than direct measures of photocatalytic efficiency.
Keywords:
Plasmon hybridization
Metal–insulator–semiconductor (MIS) nanostructures
Pd@SiO₂@TiO₂
FDTD simulations
Plasmon–semiconductor coupling
Solar-weighted metrics (SOI, APF)
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