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Manipulating the Stacking in Two-Dimensional Hexagonal Boron Nitride Bilayers: Implications for Defect-Based Single Photon Emitters | Matter42 Literature

Paper details

Research paper

Computational DFTTheoretical

Manipulating the Stacking in Two-Dimensional Hexagonal Boron Nitride Bilayers: Implications for Defect-Based Single Photon Emitters

Fernanda Pinilla, Wilver A. Muriel, Javiera Cabezas-Escares, Ignacio Chacón et al.

arXiv·2024·10.1021/acsanm.3c05953·arXiv:2311.16299

Samples

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

DFT-modeled hBN bilayer with C₂-d defect in AA stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AB stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

Materials

hexagonal boron nitride

hBN

Studied Material

Also known as

hBNhexagonal boron nitride bilayer

Variables

dimensionality= bilayer

studied material

Why these are connected

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

Paper details

Research paper

Computational DFTTheoretical

Manipulating the Stacking in Two-Dimensional Hexagonal Boron Nitride Bilayers: Implications for Defect-Based Single Photon Emitters

Fernanda Pinilla, Wilver A. Muriel, Javiera Cabezas-Escares, Ignacio Chacón et al.

arXiv·2024·10.1021/acsanm.3c05953·arXiv:2311.16299

Samples

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

DFT-modeled hBN bilayer with C₂-d defect in AA stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AB stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

Materials

hexagonal boron nitride

hBN

Studied Material

Also known as

hBNhexagonal boron nitride bilayer

Variables

dimensionality= bilayer

studied material

Why these are connected

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

Paper details

Research paper

Computational DFTTheoretical

Manipulating the Stacking in Two-Dimensional Hexagonal Boron Nitride Bilayers: Implications for Defect-Based Single Photon Emitters

Fernanda Pinilla, Wilver A. Muriel, Javiera Cabezas-Escares, Ignacio Chacón et al.

arXiv·2024·10.1021/acsanm.3c05953·arXiv:2311.16299

Samples

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

DFT-modeled hBN bilayer with C₂-d defect in AA stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AB stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.

4 properties

Simulated Supercell DfthBNStudied MaterialCStudied Material

Materials

hexagonal boron nitride

hBN

Studied Material

Also known as

hBNhexagonal boron nitride bilayer

Variables

dimensionality= bilayer

studied material

Why these are connected

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

Properties

Type	Label	Value	Material	Sample	Condition	Source
Interlayer Distance	AA	3.53angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Emission Energy Shift	ΔE	25meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Interlayer Distance	AA'	3.34angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Emission Energy Shift	ΔE	0meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Interlayer Distance	AB	3.36angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Emission Energy Shift	ΔE	-3meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Interlayer Distance	AB₁	3.31angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Emission Energy Shift	ΔE	-1meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Interlayer Distance	AB₂	3.46angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Emission Energy Shift	ΔE	20meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Interlayer Distance	AA	3.53angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Emission Energy Shift	ΔE	25meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Interlayer Distance	AA'	3.34angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Emission Energy Shift	ΔE	0meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Interlayer Distance	AB	3.36angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Emission Energy Shift	ΔE	-3meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Interlayer Distance	AB₁	3.31angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Emission Energy Shift	ΔE	-1meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Interlayer Distance	AB₂	3.46angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Emission Energy Shift	ΔE	20meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Interlayer Distance	AA	3.53angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Emission Energy Shift	ΔE	25meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Interlayer Distance	AA'	3.34angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Emission Energy Shift	ΔE	0meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Interlayer Distance	AB	3.36angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Emission Energy Shift	ΔE	-3meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Interlayer Distance	AB₁	3.31angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Emission Energy Shift	ΔE	-1meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Interlayer Distance	AB₂	3.46angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Emission Energy Shift	ΔE	20meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Interlayer Distance	AA	3.53angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Emission Energy Shift	ΔE	25meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AA stacking.		—
Interlayer Distance	AA'	3.34angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Emission Energy Shift	ΔE	0meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AA' stacking.		—
Interlayer Distance	AB	3.36angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Emission Energy Shift	ΔE	-3meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB stacking.		—
Interlayer Distance	AB₁	3.31angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Emission Energy Shift	ΔE	-1meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB₁ stacking.		—
Interlayer Distance	AB₂	3.46angstrom	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Hirshfeld Charge	qB	0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Hirshfeld Charge	qN	-0.21e	hBN	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—
Emission Energy Shift	ΔE	20meV	hBN C	DFT-modeled hBN bilayer with C₂-d defect in AB₂ stacking.		—