Carbon-rich boron carbon nitride monolayers (BNC x ): tuning graphene with localized borazine units.
- 1Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST) 50 UNIST-gil, Ulju-gun Ulsan 44919 Republic of Korea [email protected].
- 2InnoCORE AI-CRED Institute, Korea Advanced Institute of Science and Technology (KAIST) Daejeon 34141 Republic of Korea.
- 3Center for 2D Quantum Heterostructures, Institute for Basic Science (IBS) Suwon 16419 Republic of Korea.
Abstract
We present that embedding a hexagonal borazine motif (B₃N₃) into graphene enables systematic graphene engineering for mechanically robust and direct-gap two-dimensional materials. Using first-principles calculations, we investigate carbon-rich boron carbon nitride monolayers containing localized borazine units, BNC x (x = 4, 6, 12), motivated by recent bottom-up synthesis with molecular precursors. All three monolayers are dynamically stable and metastable relative to phase-separated graphene and h-BN. Their Raman spectra are sensitive to the bond composition, functioning as the structural fingerprint. The localized borazine unit does not compromise mechanical robustness of the graphene honeycomb structure while lifting the Dirac-point degeneracy and opening direct band gaps of 2.13, 1.43, and 0.92 eV for BNC₄, BNC₆, and BNC₁₂, respectively. Deformation potential theory predicts room-temperature hole and electron mobilities reaching 8.72 × 10⁴ and 5.83 × 10⁴ cm² V⁻¹ s⁻¹, respectively. These trends toward the graphene limit highlight the potential of BNC x layers with the localized units for systematic graphene engineering. In particular, BNC₄ and BNC₆ lie between semimetallic graphene and insulating h-BN, exhibiting stronger visible-light absorption than graphene.
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BibTeX
@article{han2026carbonrich,
title = {{Carbon-rich boron carbon nitride monolayers (BNC x ): tuning graphene with localized borazine units.}},
author = {Daeho Han and Jae Hyeok Lee and Seung Kyu Min},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra08202e},
url = {https://europepmc.org/article/MED/42903571},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - Carbon-rich boron carbon nitride monolayers (BNC x ): tuning graphene with localized borazine units.
AU - Daeho Han
AU - Jae Hyeok Lee
AU - Seung Kyu Min
PY - 2026
DA - 2026/10/20
JO - RSC advances
DO - 10.1039/d6ra08202e
UR - https://europepmc.org/article/MED/42903571
AB - We present that embedding a hexagonal borazine motif (B₃N₃) into graphene enables systematic graphene engineering for mechanically robust and direct-gap two-dimensional materials. Using first-principles calculations, we investigate carbon-rich boron carbon nitride monolayers containing localized borazine units, BNC x (x = 4, 6, 12), motivated by recent bottom-up synthesis with molecular precursors. All three monolayers are dynamically stable and metastable relative to phase-separated graphene and h-BN. Their Raman spectra are sensitive to the bond composition, functioning as the structural fingerprint. The localized borazine unit does not compromise mechanical robustness of the graphene honeycomb structure while lifting the Dirac-point degeneracy and opening direct band gaps of 2.13, 1.43, and 0.92 eV for BNC₄, BNC₆, and BNC₁₂, respectively. Deformation potential theory predicts room-temperature hole and electron mobilities reaching 8.72 × 10⁴ and 5.83 × 10⁴ cm² V⁻¹ s⁻¹, respectively. These trends toward the graphene limit highlight the potential of BNC x layers with the localized units for systematic graphene engineering. In particular, BNC₄ and BNC₆ lie between semimetallic graphene and insulating h-BN, exhibiting stronger visible-light absorption than graphene.
SN - 2046-2069
ER -