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<p>In this project, we present a systematic investigation of γ-L-Glutamyl-L-cysteine (GLU) adsorption on pristine and heteroatom-doped α-phographene, revealing key insights into tuning surface reactivity and electronic properties for biosensing applications. Using first-principles calculations, we show that GLU preferentially adsorbs parallel to the nanosheet, maximizing interfacial contact. In pristine and B-, Al-, and Ga-doped systems, adsorption is governed by weak van der Waals and electrostatic interactions, yielding modest adsorption energies (− 3.51 to − 3.90&#xa0;kcal mol⁻¹), minimal structural distortion, limited charge transfer, and ultrafast recovery (~ 10⁻<sup>16</sup> s), consistent with reversible physisorption suitable for rapid sensing. In contrast, Si-doped α-phographene exhibits stronger adsorption (− 7.82&#xa0;kcal mol⁻¹) with pronounced charge redistribution and shorter bond distances, indicating a hybrid physisorption–chemisorption mechanism. Electronic analyses (HOMO–LUMO, PDOS, ELF–LOL, and bond critical points) reveal that selective doping modulates orbital hybridization, charge-transfer pathways, and local polarization, enabling enhanced conductivity and ultrafast response in Si-doped systems. These findings demonstrate that heteroatom engineering strengthens biomolecular interactions and enables precise electronic control, creating sensitive, stable, and reusable nanosensors. This work provides a rational design framework for α-phographene-based platforms, advancing next-generation biosensors with tunable conductivity and rapid response.</p>

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Tuning Biomolecular Adsorption and Electronic Sensitivity of α-Phographene via Targeted Heteroatom Doping

  • 期刊论文

  • 发表日期：

    2026年4月10日

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  • Qamar Abuhassan,
  • Mohamed Abu Shuheil,
  • Rafid Kamal Jameel,
  • Praharshkumar B. Raj,
  • Subbulakshmi Ganesan,
  • Umid Tashmuratov,
  • Mutabar Latipova,
  • Dilfuza Begmatova,
  • Mohammed K. Al Mesfer,
  • Mohd Danish,
  • Mumtaj Shah

摘要

In this project, we present a systematic investigation of γ-L-Glutamyl-L-cysteine (GLU) adsorption on pristine and heteroatom-doped α-phographene, revealing key insights into tuning surface reactivity and electronic properties for biosensing applications. Using first-principles calculations, we show that GLU preferentially adsorbs parallel to the nanosheet, maximizing interfacial contact. In pristine and B-, Al-, and Ga-doped systems, adsorption is governed by weak van der Waals and electrostatic interactions, yielding modest adsorption energies (− 3.51 to − 3.90 kcal mol⁻¹), minimal structural distortion, limited charge transfer, and ultrafast recovery (~ 10⁻16 s), consistent with reversible physisorption suitable for rapid sensing. In contrast, Si-doped α-phographene exhibits stronger adsorption (− 7.82 kcal mol⁻¹) with pronounced charge redistribution and shorter bond distances, indicating a hybrid physisorption–chemisorption mechanism. Electronic analyses (HOMO–LUMO, PDOS, ELF–LOL, and bond critical points) reveal that selective doping modulates orbital hybridization, charge-transfer pathways, and local polarization, enabling enhanced conductivity and ultrafast response in Si-doped systems. These findings demonstrate that heteroatom engineering strengthens biomolecular interactions and enables precise electronic control, creating sensitive, stable, and reusable nanosensors. This work provides a rational design framework for α-phographene-based platforms, advancing next-generation biosensors with tunable conductivity and rapid response.