Research paperComputational DFTComputational MultiscaleTheoreticalCarbon-contaminated topological defects in hexagonal boron nitride for quantum photonicsRohit Babar, Ádám Ganyecz, Igor A. Abrikosov, Gergely Barcza et al.arXiv preprint·2024·10.1038/s41699-025-00559-z·arXiv:2403.00755AbstractWe investigate the interplay of carbon contamination and topological defects in hexagonal boron nitride using first-principles calculations. Carbon impurities are shown to stabilize Stone-Wales-like defects and certain grain-boundary configurations by resolving energetically unfavorable B-B and N-N bonds. The work analyzes multiple carbon-containing Stone-Wales structures, a range of grain boundaries with adjacent carbon dimers, strain effects, and the optical properties of selected defect complexes, identifying color-center candidates with favorable visible emission signatures, short radiative lifetimes, and large Debye-Waller factors.Read more
Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.1 propertySimulated Supercell DfthBNStudied MaterialExpand
Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.3 propertiesSimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Carbon dimer configuration adjacent to an hBN grain boundary.2 propertiesSimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.1 propertySimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Research paperComputational DFTComputational MultiscaleTheoreticalCarbon-contaminated topological defects in hexagonal boron nitride for quantum photonicsRohit Babar, Ádám Ganyecz, Igor A. Abrikosov, Gergely Barcza et al.arXiv preprint·2024·10.1038/s41699-025-00559-z·arXiv:2403.00755AbstractWe investigate the interplay of carbon contamination and topological defects in hexagonal boron nitride using first-principles calculations. Carbon impurities are shown to stabilize Stone-Wales-like defects and certain grain-boundary configurations by resolving energetically unfavorable B-B and N-N bonds. The work analyzes multiple carbon-containing Stone-Wales structures, a range of grain boundaries with adjacent carbon dimers, strain effects, and the optical properties of selected defect complexes, identifying color-center candidates with favorable visible emission signatures, short radiative lifetimes, and large Debye-Waller factors.Read more
Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.1 propertySimulated Supercell DfthBNStudied MaterialExpand
Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.3 propertiesSimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Carbon dimer configuration adjacent to an hBN grain boundary.2 propertiesSimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.1 propertySimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Research paperComputational DFTComputational MultiscaleTheoreticalCarbon-contaminated topological defects in hexagonal boron nitride for quantum photonicsRohit Babar, Ádám Ganyecz, Igor A. Abrikosov, Gergely Barcza et al.arXiv preprint·2024·10.1038/s41699-025-00559-z·arXiv:2403.00755AbstractWe investigate the interplay of carbon contamination and topological defects in hexagonal boron nitride using first-principles calculations. Carbon impurities are shown to stabilize Stone-Wales-like defects and certain grain-boundary configurations by resolving energetically unfavorable B-B and N-N bonds. The work analyzes multiple carbon-containing Stone-Wales structures, a range of grain boundaries with adjacent carbon dimers, strain effects, and the optical properties of selected defect complexes, identifying color-center candidates with favorable visible emission signatures, short radiative lifetimes, and large Debye-Waller factors.Read more
Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.1 propertySimulated Supercell DfthBNStudied MaterialExpand
Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.3 propertiesSimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Carbon dimer configuration adjacent to an hBN grain boundary.2 propertiesSimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.1 propertySimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Research paperComputational DFTComputational MultiscaleTheoreticalCarbon-contaminated topological defects in hexagonal boron nitride for quantum photonicsRohit Babar, Ádám Ganyecz, Igor A. Abrikosov, Gergely Barcza et al.arXiv preprint·2024·10.1038/s41699-025-00559-z·arXiv:2403.00755AbstractWe investigate the interplay of carbon contamination and topological defects in hexagonal boron nitride using first-principles calculations. Carbon impurities are shown to stabilize Stone-Wales-like defects and certain grain-boundary configurations by resolving energetically unfavorable B-B and N-N bonds. The work analyzes multiple carbon-containing Stone-Wales structures, a range of grain boundaries with adjacent carbon dimers, strain effects, and the optical properties of selected defect complexes, identifying color-center candidates with favorable visible emission signatures, short radiative lifetimes, and large Debye-Waller factors.Read more
Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.1 propertySimulated Supercell DfthBNStudied MaterialExpand
Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.3 propertiesSimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Carbon dimer configuration adjacent to an hBN grain boundary.2 propertiesSimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand
Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.1 propertySimulated Supercell DfthBNStudied MaterialCStudied MaterialExpand