Exceptionally strong coupling of defect emission in hexagonal boron nitride to stacking sequences

Song Li; Anton Pershin; Pei Li; Adam Gali

doi:10.1038/s41699-024-00455-y

Paper details

Research paper

Computational DFTComputed Phonon

Exceptionally strong coupling of defect emission in hexagonal boron nitride to stacking sequences

Song Li, Anton Pershin, Pei Li, Adam Gali

arXiv·2023·10.1038/s41699-024-00455-y·arXiv:2307.10401

Samples

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

Pristine AA' bilayer hBN supercell used for stability and band-gap comparison.

2 characterizations2 properties2 figures

Simulated Supercell DfthBNStudied MaterialhBNStudied Material

Pristine AB bilayer hBN supercell used for stability and band-gap comparison.

2 properties

Simulated Supercell DfthBNStudied MaterialhBNStudied Material

Pristine AB' bilayer hBN supercell used for stability and band-gap comparison.

1 characterization2 properties1 figure

Simulated Supercell DfthBNStudied MaterialhBNStudied Material

2C defect in AA' stacking used for defect-emission calculations.

2 characterizations2 properties2 figures

Simulated Supercell DfthBNStudied Materialcarbon defect in hBN (2C defect)Studied MaterialhBNStudied Material

2C defect in AB stacking, including AB₁/AB₂ configurations used for optical-property comparison.

1 characterization8 properties1 figure

Simulated Supercell DfthBNStudied Materialcarbon defect in hBN (2C defect)Studied MaterialhBNStudied Material

Stone-Wales defect in AA' stacking used in the comparative defect set.

2 characterizations1 property2 figures

Simulated Supercell DfthBNStudied MaterialStone-Wales defect in hBNStudied MaterialhBNStudied Material

Stone-Wales defect in AB stacking used in the comparative defect set.

1 property

Simulated Supercell DfthBNStudied MaterialStone-Wales defect in hBNStudied MaterialhBNStudied Material

Stone-Wales defect in AB' stacking used in the comparative defect set.

1 characterization1 property1 figure

Simulated Supercell DfthBNStudied MaterialStone-Wales defect in hBNStudied MaterialhBNStudied Material

Materials

hexagonal boron nitride

hBN

Studied Material

Also known as

hBNboron nitride

studied material

carbon defect in hBN (2C defect)

Studied Material

Why these are connected

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

Exceptionally strong coupling of defect emission in hexagonal boron nitride to stacking sequences | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Band Gap	bulk band gap (AA')	6.06eV	hBN	Pristine AA' bilayer hBN supercell used for stability and ba	—
Band Gap	bulk band gap (AB)	6.06eV	hBN	Pristine AB bilayer hBN supercell used for stability and ban	—
Band Gap	bulk band gap (AB')	5.3eV	hBN	Pristine AB' bilayer hBN supercell used for stability and ba	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AA' bilayer hBN supercell used for stability and ba	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AB bilayer hBN supercell used for stability and ban	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AB' bilayer hBN supercell used for stability and ba	—
PL Peak	ZPL	4.09eV	carbon defect in hBN (2C defect)	2C defect in AA' stacking used for defect-emission calculati	—
PL Peak	ZPL	4.24eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
PL Peak	ZPL	4.21eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Shift	ZPL shift AA' to AB	0.15eV	carbon defect in hBN (2C defect)	2C defect in AA' stacking used for defect-emission calculati 2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Shift	ZPL difference AB₁ vs AB₂	0.02eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Quantum Yield	Huang-Rhys factor	1.8	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Quantum Yield	Huang-Rhys factor	2.02	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Fwhm	radiative lifetime	1.5ns	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Fwhm	radiative lifetime	3.3ns	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AA' stacking used in the comparative d	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AB stacking used in the comparative de	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AB' stacking used in the comparative d	—

Properties

Type	Label	Value	Material	Sample	Source
Band Gap	bulk band gap (AA')	6.06eV	hBN	Pristine AA' bilayer hBN supercell used for stability and ba	—
Band Gap	bulk band gap (AB)	6.06eV	hBN	Pristine AB bilayer hBN supercell used for stability and ban	—
Band Gap	bulk band gap (AB')	5.3eV	hBN	Pristine AB' bilayer hBN supercell used for stability and ba	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AA' bilayer hBN supercell used for stability and ba	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AB bilayer hBN supercell used for stability and ban	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AB' bilayer hBN supercell used for stability and ba	—
PL Peak	ZPL	4.09eV	carbon defect in hBN (2C defect)	2C defect in AA' stacking used for defect-emission calculati	—
PL Peak	ZPL	4.24eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
PL Peak	ZPL	4.21eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Shift	ZPL shift AA' to AB	0.15eV	carbon defect in hBN (2C defect)	2C defect in AA' stacking used for defect-emission calculati 2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Shift	ZPL difference AB₁ vs AB₂	0.02eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Quantum Yield	Huang-Rhys factor	1.8	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Quantum Yield	Huang-Rhys factor	2.02	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Fwhm	radiative lifetime	1.5ns	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Fwhm	radiative lifetime	3.3ns	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AA' stacking used in the comparative d	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AB stacking used in the comparative de	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AB' stacking used in the comparative d	—

Properties

Type	Label	Value	Material	Sample	Source
Band Gap	bulk band gap (AA')	6.06eV	hBN	Pristine AA' bilayer hBN supercell used for stability and ba	—
Band Gap	bulk band gap (AB)	6.06eV	hBN	Pristine AB bilayer hBN supercell used for stability and ban	—
Band Gap	bulk band gap (AB')	5.3eV	hBN	Pristine AB' bilayer hBN supercell used for stability and ba	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AA' bilayer hBN supercell used for stability and ba	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AB bilayer hBN supercell used for stability and ban	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AB' bilayer hBN supercell used for stability and ba	—
PL Peak	ZPL	4.09eV	carbon defect in hBN (2C defect)	2C defect in AA' stacking used for defect-emission calculati	—
PL Peak	ZPL	4.24eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
PL Peak	ZPL	4.21eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Shift	ZPL shift AA' to AB	0.15eV	carbon defect in hBN (2C defect)	2C defect in AA' stacking used for defect-emission calculati 2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Shift	ZPL difference AB₁ vs AB₂	0.02eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Quantum Yield	Huang-Rhys factor	1.8	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Quantum Yield	Huang-Rhys factor	2.02	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Fwhm	radiative lifetime	1.5ns	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Fwhm	radiative lifetime	3.3ns	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AA' stacking used in the comparative d	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AB stacking used in the comparative de	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AB' stacking used in the comparative d	—

Properties

Type	Label	Value	Material	Sample	Source
Band Gap	bulk band gap (AA')	6.06eV	hBN	Pristine AA' bilayer hBN supercell used for stability and ba	—
Band Gap	bulk band gap (AB)	6.06eV	hBN	Pristine AB bilayer hBN supercell used for stability and ban	—
Band Gap	bulk band gap (AB')	5.3eV	hBN	Pristine AB' bilayer hBN supercell used for stability and ba	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AA' bilayer hBN supercell used for stability and ba	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AB bilayer hBN supercell used for stability and ban	—
Calculated Band Structure	phonon stability	stable	hBN	Pristine AB' bilayer hBN supercell used for stability and ba	—
PL Peak	ZPL	4.09eV	carbon defect in hBN (2C defect)	2C defect in AA' stacking used for defect-emission calculati	—
PL Peak	ZPL	4.24eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
PL Peak	ZPL	4.21eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Shift	ZPL shift AA' to AB	0.15eV	carbon defect in hBN (2C defect)	2C defect in AA' stacking used for defect-emission calculati 2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Shift	ZPL difference AB₁ vs AB₂	0.02eV	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Quantum Yield	Huang-Rhys factor	1.8	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Quantum Yield	Huang-Rhys factor	2.02	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Fwhm	radiative lifetime	1.5ns	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
Pl Peak Fwhm	radiative lifetime	3.3ns	carbon defect in hBN (2C defect)	2C defect in AB stacking, including AB₁/AB₂ configurations u	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AA' stacking used in the comparative d	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AB stacking used in the comparative de	—
PL Peak	defect emission properties computed	not reported	Stone-Wales defect in hBN	Stone-Wales defect in AB' stacking used in the comparative d	—