Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Rohit Babar; Ádám Ganyecz; Igor A. Abrikosov; Gergely Barcza; Viktor Ivády

doi:10.1038/s41699-025-00559-z

Paper details

Research paper

Computational DFTComputational MultiscaleTheoretical

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Rohit Babar, Ádám Ganyecz, Igor A. Abrikosov, Gergely Barcza et al.

arXiv preprint·2024·10.1038/s41699-025-00559-z·arXiv:2403.00755

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.

1 property

Simulated Supercell DfthBNStudied Material

Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.

3 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

Carbon dimer configuration adjacent to an hBN grain boundary.

2 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.

1 property

Simulated Supercell DfthBNStudied MaterialCStudied Material

Materials

hexagonal boron nitride

hBN

Studied Material

Also known as

h-BNhexagonal boron nitride

studied material

carbon

Studied Material

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Formation Energy Ev	Stone-Wales defect formation energy	7.2eV	hBN	Pristine hBN supercell used as the reference system for Ston	—
Formation Energy Ev	energy gain for replacing shared B atom with carbon	2.3eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	energy gain for replacing shared N atom with carbon	1.9eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	energy gain for replacing both middle atoms with carbon	3.6eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	formation-energy reduction for favorable carbon dimer at 4\|8 (BB,NN) boundary	1.5eV	hBN C	Carbon dimer configuration adjacent to an hBN grain boundary	—
Formation Energy Ev	formation-energy reduction for favorable carbon dimer at 4\|8 (BB,NN) boundary	3.1eV	hBN C	Carbon dimer configuration adjacent to an hBN grain boundary	—
Formation Energy Ev	SW-C defect stability under tensile strain	reduced by strain	hBN C	Strained hBN supercell used to assess the effect of tensile	—

Properties

Type	Label	Value	Material	Sample	Source
Formation Energy Ev	Stone-Wales defect formation energy	7.2eV	hBN	Pristine hBN supercell used as the reference system for Ston	—
Formation Energy Ev	energy gain for replacing shared B atom with carbon	2.3eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	energy gain for replacing shared N atom with carbon	1.9eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	energy gain for replacing both middle atoms with carbon	3.6eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	formation-energy reduction for favorable carbon dimer at 4\|8 (BB,NN) boundary	1.5eV	hBN C	Carbon dimer configuration adjacent to an hBN grain boundary	—
Formation Energy Ev	formation-energy reduction for favorable carbon dimer at 4\|8 (BB,NN) boundary	3.1eV	hBN C	Carbon dimer configuration adjacent to an hBN grain boundary	—
Formation Energy Ev	SW-C defect stability under tensile strain	reduced by strain	hBN C	Strained hBN supercell used to assess the effect of tensile	—

Properties

Type	Label	Value	Material	Sample	Source
Formation Energy Ev	Stone-Wales defect formation energy	7.2eV	hBN	Pristine hBN supercell used as the reference system for Ston	—
Formation Energy Ev	energy gain for replacing shared B atom with carbon	2.3eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	energy gain for replacing shared N atom with carbon	1.9eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	energy gain for replacing both middle atoms with carbon	3.6eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	formation-energy reduction for favorable carbon dimer at 4\|8 (BB,NN) boundary	1.5eV	hBN C	Carbon dimer configuration adjacent to an hBN grain boundary	—
Formation Energy Ev	formation-energy reduction for favorable carbon dimer at 4\|8 (BB,NN) boundary	3.1eV	hBN C	Carbon dimer configuration adjacent to an hBN grain boundary	—
Formation Energy Ev	SW-C defect stability under tensile strain	reduced by strain	hBN C	Strained hBN supercell used to assess the effect of tensile	—

Properties

Type	Label	Value	Material	Sample	Source
Formation Energy Ev	Stone-Wales defect formation energy	7.2eV	hBN	Pristine hBN supercell used as the reference system for Ston	—
Formation Energy Ev	energy gain for replacing shared B atom with carbon	2.3eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	energy gain for replacing shared N atom with carbon	1.9eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	energy gain for replacing both middle atoms with carbon	3.6eV	hBN C	Carbon-containing Stone-Wales defect supercell in hBN, repre	—
Formation Energy Ev	formation-energy reduction for favorable carbon dimer at 4\|8 (BB,NN) boundary	1.5eV	hBN C	Carbon dimer configuration adjacent to an hBN grain boundary	—
Formation Energy Ev	formation-energy reduction for favorable carbon dimer at 4\|8 (BB,NN) boundary	3.1eV	hBN C	Carbon dimer configuration adjacent to an hBN grain boundary	—
Formation Energy Ev	SW-C defect stability under tensile strain	reduced by strain	hBN C	Strained hBN supercell used to assess the effect of tensile	—

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Samples

Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.

Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.

Carbon dimer configuration adjacent to an hBN grain boundary.

Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.

Materials

Why these are connected

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Samples

Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.

Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.

Carbon dimer configuration adjacent to an hBN grain boundary.

Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.

Materials

Why these are connected

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Samples

Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.

Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.

Carbon dimer configuration adjacent to an hBN grain boundary.

Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.

Materials

Why these are connected

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Samples

Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.

Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.

Carbon dimer configuration adjacent to an hBN grain boundary.

Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.

Materials

Why these are connected

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Samples

Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.

Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.

Carbon dimer configuration adjacent to an hBN grain boundary.

Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.

Materials

Why these are connected

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Samples

Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.

Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.

Carbon dimer configuration adjacent to an hBN grain boundary.

Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.

Materials

Why these are connected

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Samples

Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.

Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.

Carbon dimer configuration adjacent to an hBN grain boundary.

Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.

Materials

Why these are connected

Carbon-contaminated topological defects in hexagonal boron nitride for quantum photonics

Samples

Pristine hBN supercell used as the reference system for Stone-Wales and grain-boundary defect calculations.

Carbon-containing Stone-Wales defect supercell in hBN, representative of the SW-C family.

Carbon dimer configuration adjacent to an hBN grain boundary.

Strained hBN supercell used to assess the effect of tensile strain on SW-C defect formation.

Materials

Why these are connected

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations