# Defects and doping in graphene

> Defects and dopants in graphene in six panels: the Stone–Wales defect, a single vacancy, a grain boundary of 5-7 pairs, the nitrogen sites of N-doped graphene, transfer curves whose Dirac point shifts with doping, and the N 1s XPS that tells the nitrogen sites apart.

- Page: https://www.labcanvas.com/templates/graphene-research/defects-doping-graphene
- Open in the LabCanvas editor (LabCanvas account): https://www.labcanvas.com/editor.html?template=graphene-defects-and-doping
- Updated: 2026-10-14
- Category: Graphene research
- Method: Defects and doping
- Starting materials: Graphene, CVD graphene with grain boundaries, N-doped graphene
- Product: Defect structures, dopant sites and their signatures in transport and XPS
- Key result: Defects built on the lattice and relaxed; curves and spectra computed by LabCanvas from the cited values; relaxed coordinates and the two Dirac-point voltages are drawing choices
- Figure: 1920 × 1080 px, 45 editable layers (6 generated objects with settings)

## Steps

1. **Stone–Wales**: The 55-77 defect: a bond turned by 90° (Kotakoski et al. 2011)
2. **Vacancies**: The 5-9 single vacancy and its dangling bond (Zhou et al. 2022); the 5-8-5 and 555-777 divacancies (Lee et al. 2005)
3. **Grain boundaries**: A symmetric tilt boundary of 5-7 pairs, as in polycrystalline CVD graphene (Huang et al. 2011)
4. **Nitrogen sites**: Graphitic N, pyridinic N at an edge and around a vacancy, pyrrolic N in a five-membered ring with N–H, and pyridinic N-oxide (Zhang et al. 2016; Chuang et al. 2017; Pels et al. 1995)
5. **Dirac point shifts**: The transfer curve R(V_g) peaks at the Dirac point V_D; the carriers are n = C_g(V_g − V_D)/e, so doping moves the peak (Novoselov et al. 2004; Kim et al. 2009)
6. **N 1s XPS**: N-doped graphene annealed in NH₃ at 600 °C: pyridinic 398.8–398.9, pyrrolic 400.3–400.4 and graphitic 401.8–401.9 eV (Huang et al. 2026)

## Strengths

- Each defect has a distinct ring pattern
- Dopants tune the carriers and the chemistry
- XPS separates the nitrogen sites

## Limitations

- Real samples mix several defect types
- Binding energies vary between studies

## Uses

- Explaining Raman D bands and mobility loss
- Catalysis on N-doped graphene
- Chemical doping of devices

## References

1. Banhart, Kotakoski & Krasheninnikov, “Structural defects in graphene”, ACS Nano 2011. https://doi.org/10.1021/nn102598m (primary)
2. Kotakoski et al., “Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation”, Phys. Rev. B 2011. https://doi.org/10.1103/PhysRevB.83.245420 (primary)
3. Huang et al., “Grains and grain boundaries in single-layer graphene atomic patchwork quilts”, Nature 2011. https://doi.org/10.1038/nature09718 (primary)
4. Zhang et al., “Tunable electronic properties of graphene through controlling bonding configurations of doped nitrogen atoms”, Sci. Rep. 2016. https://doi.org/10.1038/srep28330 (primary)
5. Huang et al., “Nitrogen-doped graphene with enhanced room temperature NH₃ gas sensing properties”, Nanomaterials 2026. https://doi.org/10.3390/nano16161044 (primary)
6. Zhou, Mallia & Harrison, “Strain-tuneable magnetism and spintronics of distorted monovacancies in graphene”, J. Phys. Chem. C 2022. https://doi.org/10.1021/acs.jpcc.2c05494 (further reading)
7. Lee et al., “Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers”, Phys. Rev. Lett. 2005. https://doi.org/10.1103/PhysRevLett.95.205501 (further reading)
8. Chuang et al., “Chemical modification of graphene oxide by nitrogenation: an X-ray absorption and emission spectroscopy study”, Sci. Rep. 2017. https://doi.org/10.1038/srep42235 (further reading)
9. Pels et al., “Evolution of nitrogen functionalities in carbonaceous materials during pyrolysis”, Carbon 1995. https://doi.org/10.1016/0008-6223(95)00154-6 (further reading)
10. Novoselov et al., “Electric field effect in atomically thin carbon films”, Science 2004. https://doi.org/10.1126/science.1102896 (further reading)
11. Kim et al., “Realization of a high mobility dual-gated graphene field-effect transistor with Al2O3 dielectric”, Appl. Phys. Lett. 2009. https://doi.org/10.1063/1.3077021 (further reading)

Credit: Computed by LabCanvas after Banhart, Kotakoski & Krasheninnikov, ACS Nano 2011 (doi:10.1021/nn102598m), Kotakoski et al., PRB 2011, Huang et al., Nature 2011, Zhang et al., Sci. Rep. 2016, Huang et al., Nanomaterials 2026, and the papers in the details.

## Questions

**What does the “Defects and doping in graphene” template show?** Defects and dopants in graphene in six panels: the Stone–Wales defect, a single vacancy, a grain boundary of 5-7 pairs, the nitrogen sites of N-doped graphene, transfer curves whose Dirac point shifts with doping, and the N 1s XPS that tells the nitrogen sites apart.

**What are the steps shown in “Defects and doping in graphene”?** 1. Stone–Wales: The 55-77 defect: a bond turned by 90° (Kotakoski et al. 2011). 2. Vacancies: The 5-9 single vacancy and its dangling bond (Zhou et al. 2022); the 5-8-5 and 555-777 divacancies (Lee et al. 2005). 3. Grain boundaries: A symmetric tilt boundary of 5-7 pairs, as in polycrystalline CVD graphene (Huang et al. 2011). 4. Nitrogen sites: Graphitic N, pyridinic N at an edge and around a vacancy, pyrrolic N in a five-membered ring with N–H, and pyridinic N-oxide (Zhang et al. 2016; Chuang et al. 2017; Pels et al. 1995). 5. Dirac point shifts: The transfer curve R(V_g) peaks at the Dirac point V_D; the carriers are n = C_g(V_g − V_D)/e, so doping moves the peak (Novoselov et al. 2004; Kim et al. 2009). 6. N 1s XPS: N-doped graphene annealed in NH₃ at 600 °C: pyridinic 398.8–398.9, pyrrolic 400.3–400.4 and graphitic 401.8–401.9 eV (Huang et al. 2026).

**What are the starting materials and the product?** Starting materials: Graphene, CVD graphene with grain boundaries, N-doped graphene. Product: Defect structures, dopant sites and their signatures in transport and XPS.

**Which papers is “Defects and doping in graphene” based on?** Banhart, Kotakoski & Krasheninnikov, “Structural defects in graphene”, ACS Nano 2011 (doi:10.1021/nn102598m); Kotakoski et al., “Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation”, Phys. Rev. B 2011 (doi:10.1103/PhysRevB.83.245420); Huang et al., “Grains and grain boundaries in single-layer graphene atomic patchwork quilts”, Nature 2011 (doi:10.1038/nature09718); Zhang et al., “Tunable electronic properties of graphene through controlling bonding configurations of doped nitrogen atoms”, Sci. Rep. 2016 (doi:10.1038/srep28330); Huang et al., “Nitrogen-doped graphene with enhanced room temperature NH₃ gas sensing properties”, Nanomaterials 2026 (doi:10.3390/nano16161044); Zhou, Mallia & Harrison, “Strain-tuneable magnetism and spintronics of distorted monovacancies in graphene”, J. Phys. Chem. C 2022 (doi:10.1021/acs.jpcc.2c05494); Lee et al., “Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers”, Phys. Rev. Lett. 2005 (doi:10.1103/PhysRevLett.95.205501); Chuang et al., “Chemical modification of graphene oxide by nitrogenation: an X-ray absorption and emission spectroscopy study”, Sci. Rep. 2017 (doi:10.1038/srep42235); Pels et al., “Evolution of nitrogen functionalities in carbonaceous materials during pyrolysis”, Carbon 1995 (doi:10.1016/0008-6223(95)00154-6); Novoselov et al., “Electric field effect in atomically thin carbon films”, Science 2004 (doi:10.1126/science.1102896); Kim et al., “Realization of a high mobility dual-gated graphene field-effect transistor with Al2O3 dielectric”, Appl. Phys. Lett. 2009 (doi:10.1063/1.3077021).

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