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<p>The growing need for ultra-sensitive detection of nitroaromatic explosives is demanding the development of advanced Surface-enhanced Raman spectroscopy (SERS) substrates that integrate both plasmonic and chemical enhancement pathways. In this context, the hybrid SERS-active substrates integrating silver nanostructures (AgNS) and CVD-grown graphene were fabricated through a simple, single-step DC magnetron sputtering process. The morphology of the AgNS was systematically tuned, and the coalescence regime, characterized by an average particle size of ~ 30&#xa0;nm and an inter-particle gap of ~ 8&#xa0;nm, was identified as optimal for achieving strong plasmonic coupling. This configuration enabled detection of picric acid down to 10<sup>− 10</sup> M with an enhancement factor (EF) of 2.34 × 10<sup>9</sup>. Incorporating graphene further enhanced sensitivity, achieving a limit of detection of 10<sup>− 12</sup> M (EF ≈ 2.29 × 10<sup>10</sup>), due to synergistic effects of electromagnetic amplification from silver and charge-transfer interactions mediated by graphene. Density functional theory (DFT) analysis supported these findings, indicating favorable physisorption (E<sub>ads</sub> = − 14.44&#xa0;kJ mol⁻¹), weak charge transfer (−0.016 e), and Fermi-level alignment between Ag, graphene, and picric acid. This combined experimental and theoretical study indicates that graphene-mediated electronic coupling, together with silver-driven plasmonic enhancement, contributes collectively to improved SERS sensitivity, highlighting the potential of this hybrid platform for trace-level detection of picric acid, a nitroaromatic explosive.</p> Graphical Abstract <p></p>

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Development of Hybrid SERS Substrate for Detection of Nitro-Explosive and its Correlation with DFT Calculations on Electronic Structure Alignment

  • 期刊论文

  • 发表日期：

    2026年3月3日

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  • Himani Bhatia,
  • Asit Patra,
  • Kiran M Subhedar

摘要

The growing need for ultra-sensitive detection of nitroaromatic explosives is demanding the development of advanced Surface-enhanced Raman spectroscopy (SERS) substrates that integrate both plasmonic and chemical enhancement pathways. In this context, the hybrid SERS-active substrates integrating silver nanostructures (AgNS) and CVD-grown graphene were fabricated through a simple, single-step DC magnetron sputtering process. The morphology of the AgNS was systematically tuned, and the coalescence regime, characterized by an average particle size of ~ 30 nm and an inter-particle gap of ~ 8 nm, was identified as optimal for achieving strong plasmonic coupling. This configuration enabled detection of picric acid down to 10− 10 M with an enhancement factor (EF) of 2.34 × 109. Incorporating graphene further enhanced sensitivity, achieving a limit of detection of 10− 12 M (EF ≈ 2.29 × 1010), due to synergistic effects of electromagnetic amplification from silver and charge-transfer interactions mediated by graphene. Density functional theory (DFT) analysis supported these findings, indicating favorable physisorption (Eads = − 14.44 kJ mol⁻¹), weak charge transfer (−0.016 e), and Fermi-level alignment between Ag, graphene, and picric acid. This combined experimental and theoretical study indicates that graphene-mediated electronic coupling, together with silver-driven plasmonic enhancement, contributes collectively to improved SERS sensitivity, highlighting the potential of this hybrid platform for trace-level detection of picric acid, a nitroaromatic explosive.

Graphical Abstract