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<p>The electronic properties of graphene nanoflakes (GNFs) can be effectively tailored by substitutional boron and nitrogen doping. Using density functional theory (DFT) at the B3LYP/6-311G(d, p) level with dispersion corrections, we systematically investigated how dopant concentration and configuration influence stability, band gap modulation, and chemical reactivity. RMSD values (10⁻⁵–10⁻⁴) confirm that both symmetric and asymmetric B/N-doped structures remain geometrically stable, while cohesive energy analysis reveals a systematic reduction from − 21.24&#xa0;eV/atom (pristine) to − 19.89&#xa0;eV/atom (asymmetric B3N3), indicating that doping weakens binding but without structural collapse. Pristine GNFs exhibit a wide band gap of 4.02&#xa0;eV and no dipole moment, while doping reduces the gap to 2.19&#xa0;eV in asymmetric B3N3 configurations, accompanied by a strong polarization (up to 5.43 D). Density of States and FMO analyses reveal that dopant-induced symmetry breaking introduces localized states near the Fermi level, enhancing orbital overlap and charge transfer pathways. Reactivity descriptors show that electrophilicity increases from 3.39&#xa0;eV (pure GNFs) to 6.00&#xa0;eV (B3N3 asymmetric), coupled with a notable work function reduction, indicating improved electron emission potential. These findings highlight that dopant configuration, rather than concentration, governs electronic tunability, making asymmetric B/N co-doping a promising strategy for designing GNFs for optoelectronic and catalytic applications.</p> Graphical abstract <p></p>

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Smart doping of graphene nanoflakes: B/N-induced band gap modulation investigated via DFT

  • 期刊论文

  • 发表日期：

    2026年3月5日

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  • Mohammed A. Khammat,
  • Mustafa K. Salman,
  • Alaa M. Khudhair,
  • Ali Ben Ahmed

摘要

The electronic properties of graphene nanoflakes (GNFs) can be effectively tailored by substitutional boron and nitrogen doping. Using density functional theory (DFT) at the B3LYP/6-311G(d, p) level with dispersion corrections, we systematically investigated how dopant concentration and configuration influence stability, band gap modulation, and chemical reactivity. RMSD values (10⁻⁵–10⁻⁴) confirm that both symmetric and asymmetric B/N-doped structures remain geometrically stable, while cohesive energy analysis reveals a systematic reduction from − 21.24 eV/atom (pristine) to − 19.89 eV/atom (asymmetric B3N3), indicating that doping weakens binding but without structural collapse. Pristine GNFs exhibit a wide band gap of 4.02 eV and no dipole moment, while doping reduces the gap to 2.19 eV in asymmetric B3N3 configurations, accompanied by a strong polarization (up to 5.43 D). Density of States and FMO analyses reveal that dopant-induced symmetry breaking introduces localized states near the Fermi level, enhancing orbital overlap and charge transfer pathways. Reactivity descriptors show that electrophilicity increases from 3.39 eV (pure GNFs) to 6.00 eV (B3N3 asymmetric), coupled with a notable work function reduction, indicating improved electron emission potential. These findings highlight that dopant configuration, rather than concentration, governs electronic tunability, making asymmetric B/N co-doping a promising strategy for designing GNFs for optoelectronic and catalytic applications.

Graphical abstract