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<p>In the present context, the issue of nitrogen dioxide (NO<sub>2</sub>) molecules has emerged as a significant concern, profoundly impacting the ecosystem, climate, and well-being of the global population. In response to this pressing issue, this research investigates the surface reactivity of hydrogen (H)-passivated doped/undoped armchair graphene nanoribbon (ArGNR) to NO<sub>2</sub> molecules. Using first-principles density functional theory (DFT) and non-equilibrium Green's function (NEGF), the research examines the influence of dopant variation on the NO<sub>2</sub> sensing capabilities. Notably, the pristine ArGNR exhibits limited sensitivity to the NO<sub>2</sub> molecule, but introducing dopants significantly enhances their responsiveness. A distinctive aspect of this research is the investigation of substitutional doping at carbon (C) sites across both zigzag (C1, C4) and armchair (C2, C3, C5, and C6) edges in a width-3 ArGNR. Initially, boron (B) is substituted at an optimal site (C2). Building upon this, phosphorus (P) is successively substituted at five different positions denoted as C3, C4, C5, C6, and C1, which replicates a realistic scenario where a dopant placement may vary due to its atomic radius and fabrication-induced imperfections. Among the defined sites, the results from the computational analysis demonstrate that the B doping at the C2 site with P doping at the C3 site demonstrates superior chemisorption energy of −3.08&#xa0;eV (with spin effect) and −3.45&#xa0;eV (without spin effect), coupled with significant desorption (<i>r</i><sub>des</sub>) values of 10.26% and 8.33%, respectively, indicating effective adsorption and desorption of the NO<sub>2</sub> molecule, ensuring continuous and reliable measurements. Additionally, the current increase at this site is approximately 2.32 times, indicating enhanced conductivity and surface reactivity of the ArGNR configurations compared to the undoped ArGNR. In summary, this research highlights the criticality of dopant engineering in optimizing the ArGNR sensor for NO<sub>2</sub> detection.</p> Graphical Abstract <p></p>

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Perspective of NO2 Sensor Using Armchair-Graphene Nanoribbon via Dopant Engineering

  • 期刊论文

  • 发表日期：

    2025年5月17日

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  • Kamal Solanki,
  • Shubuhan Amina,
  • Manoj Kumar Majumder

摘要

In the present context, the issue of nitrogen dioxide (NO2) molecules has emerged as a significant concern, profoundly impacting the ecosystem, climate, and well-being of the global population. In response to this pressing issue, this research investigates the surface reactivity of hydrogen (H)-passivated doped/undoped armchair graphene nanoribbon (ArGNR) to NO2 molecules. Using first-principles density functional theory (DFT) and non-equilibrium Green's function (NEGF), the research examines the influence of dopant variation on the NO2 sensing capabilities. Notably, the pristine ArGNR exhibits limited sensitivity to the NO2 molecule, but introducing dopants significantly enhances their responsiveness. A distinctive aspect of this research is the investigation of substitutional doping at carbon (C) sites across both zigzag (C1, C4) and armchair (C2, C3, C5, and C6) edges in a width-3 ArGNR. Initially, boron (B) is substituted at an optimal site (C2). Building upon this, phosphorus (P) is successively substituted at five different positions denoted as C3, C4, C5, C6, and C1, which replicates a realistic scenario where a dopant placement may vary due to its atomic radius and fabrication-induced imperfections. Among the defined sites, the results from the computational analysis demonstrate that the B doping at the C2 site with P doping at the C3 site demonstrates superior chemisorption energy of −3.08 eV (with spin effect) and −3.45 eV (without spin effect), coupled with significant desorption (rdes) values of 10.26% and 8.33%, respectively, indicating effective adsorption and desorption of the NO2 molecule, ensuring continuous and reliable measurements. Additionally, the current increase at this site is approximately 2.32 times, indicating enhanced conductivity and surface reactivity of the ArGNR configurations compared to the undoped ArGNR. In summary, this research highlights the criticality of dopant engineering in optimizing the ArGNR sensor for NO2 detection.

Graphical Abstract