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First-Principles Investigation of the Electronic and Mechanical Properties of Graphitic Nitrogen Doping in Graphene: A Minimal Concentration Approach Using a √7 × √7 × 1 Supercell.

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Title: First-Principles Investigation of the Electronic and Mechanical Properties of Graphitic Nitrogen Doping in Graphene: A Minimal Concentration Approach Using a √7 × √7 × 1 Supercell.
Authors: Hassan, Ahmed Jaber1,2,3 (AUTHOR), Tim, Chan Kar1,4 (AUTHOR) chankt@upm.edu.my, Pah, Lim Kean1 (AUTHOR), Shah, Nurisya Mohd1,4 (AUTHOR), Halim, Umair Abdul2 (AUTHOR), Noor, Nurfarhana Mohd1 (AUTHOR), Razak, Wan Mohammad Zulkarnain Bin Abdul1 (AUTHOR)
Source: JOM: The Journal of The Minerals, Metals & Materials Society (TMS). May2026, Vol. 78 Issue 5, p5053-5063. 11p.
Subjects: Graphene, Doping agents (Chemistry), Electronic materials, Nanoelectronics, Mechanical behavior of materials, Band gaps, Density functional theory, Stability (Mechanics)
Abstract: Graphene's exceptional properties make it a prime platform for advanced materials research, yet its intrinsic zero-bandgap limits its nanoelectronic applications. Here, first-principles density functional theory (DFT) calculations are used to assess how graphitic (substitutional) nitrogen modifies the structural, electronic, and mechanical responses of graphene. A hexagonal √7 × √7 × 1 supercell (14 atoms) with a single N atom (7.14 at.%) is adopted to capture localized dopant effects while preserving lattice symmetry. The doped configuration is confirmed to be stable both thermodynamically (formation energy = 0.61 eV) and dynamically, as evidenced by phonon dispersions free of imaginary frequencies. Nitrogen incorporation causes a slight bond-length contraction and an upward shift of the Fermi level (≈ 0.68 eV), accompanied by the opening of a small band gap (≈ 0.20 eV), indicative of n-type behavior. Mechanically, the in-plane stiffness increases from 338.86 N/m to 409.89 N/m, attributable to strengthened N–C bonding, while the ultimate tensile strength and fracture strain show modest reductions. Overall, low-concentration graphitic N doping provides an effective route to simultaneously tune band structure and stiffness in graphene, offering guidance for the design of nanoelectronic, sensing, and flexible-device architectures. [ABSTRACT FROM AUTHOR]
Copyright of JOM: The Journal of The Minerals, Metals & Materials Society (TMS) is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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  Data: <searchLink fieldCode="DE" term="%22Graphene%22">Graphene</searchLink><br /><searchLink fieldCode="DE" term="%22Doping+agents+%28Chemistry%29%22">Doping agents (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+materials%22">Electronic materials</searchLink><br /><searchLink fieldCode="DE" term="%22Nanoelectronics%22">Nanoelectronics</searchLink><br /><searchLink fieldCode="DE" term="%22Mechanical+behavior+of+materials%22">Mechanical behavior of materials</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Stability+%28Mechanics%29%22">Stability (Mechanics)</searchLink>
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  Data: Graphene's exceptional properties make it a prime platform for advanced materials research, yet its intrinsic zero-bandgap limits its nanoelectronic applications. Here, first-principles density functional theory (DFT) calculations are used to assess how graphitic (substitutional) nitrogen modifies the structural, electronic, and mechanical responses of graphene. A hexagonal √7 × √7 × 1 supercell (14 atoms) with a single N atom (7.14 at.%) is adopted to capture localized dopant effects while preserving lattice symmetry. The doped configuration is confirmed to be stable both thermodynamically (formation energy = 0.61 eV) and dynamically, as evidenced by phonon dispersions free of imaginary frequencies. Nitrogen incorporation causes a slight bond-length contraction and an upward shift of the Fermi level (≈ 0.68 eV), accompanied by the opening of a small band gap (≈ 0.20 eV), indicative of n-type behavior. Mechanically, the in-plane stiffness increases from 338.86 N/m to 409.89 N/m, attributable to strengthened N–C bonding, while the ultimate tensile strength and fracture strain show modest reductions. Overall, low-concentration graphitic N doping provides an effective route to simultaneously tune band structure and stiffness in graphene, offering guidance for the design of nanoelectronic, sensing, and flexible-device architectures. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of JOM: The Journal of The Minerals, Metals & Materials Society (TMS) is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1007/s11837-026-08268-8
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        Text: English
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        PageCount: 11
        StartPage: 5053
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      – SubjectFull: Graphene
        Type: general
      – SubjectFull: Doping agents (Chemistry)
        Type: general
      – SubjectFull: Electronic materials
        Type: general
      – SubjectFull: Nanoelectronics
        Type: general
      – SubjectFull: Mechanical behavior of materials
        Type: general
      – SubjectFull: Band gaps
        Type: general
      – SubjectFull: Density functional theory
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      – SubjectFull: Stability (Mechanics)
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      – TitleFull: First-Principles Investigation of the Electronic and Mechanical Properties of Graphitic Nitrogen Doping in Graphene: A Minimal Concentration Approach Using a √7 × √7 × 1 Supercell.
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            – D: 01
              M: 05
              Text: May2026
              Type: published
              Y: 2026
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