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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]
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Database: Engineering Source
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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]
ISSN:10474838
DOI:10.1007/s11837-026-08268-8