Out-of-plane displacement of quantum color centers in monolayer h-BN

Zhao Tang; Fanhao Jia; Greis J. Kim-Reyes; Yabei Wu; James R. Chelikowsky; Peihong Zhang

Paper details

Research paper

Computational DFTComputational Kinetic ModelComputed PhononComputed PL

Out-of-plane displacement of quantum color centers in monolayer h-BN

Zhao Tang, Fanhao Jia, Greis J. Kim-Reyes, Yabei Wu et al.

2018·arXiv:2503.06931

Samples

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

Pristine monolayer h-BN reference system used to benchmark the band gap.

1 characterization1 property1 figure

Simulated Supercell DftBNStudied Material

Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.

2 characterizations8 properties2 figures

Simulated Supercell DftCBVN color centerStudied MaterialBNStudied Material

Spin-triplet CBVN defect in monolayer h-BN with planar geometry.

2 characterizations8 properties2 figures

Simulated Supercell DftCBVN color centerStudied MaterialBNStudied Material

Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.

2 characterizations9 properties2 figures

Simulated Supercell DftNBVN color centerStudied MaterialBNStudied Material

Materials

h-BN

Studied Material

Also known as

monolayer h-BNhexagonal boron nitride

Variables

dimensionality= 2D

studied material

Why these are connected

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

Out-of-plane displacement of quantum color centers in monolayer h-BN | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Optical Band Gap	pristine h-BN monolayer	5.92eV	BN	Pristine monolayer h-BN reference system used to benchmark t	—
Defect Level Energy	a1	2.63eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(1)	4.44eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(2)	5.83eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Out Of Plane Displacement	h	0.61angstrom	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Energy Lowering	out-of-plane distortion stabilization	0.57eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	a1	1.28eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Defect Level Energy	b2(1)	3.03eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Defect Level Energy	b2(2)	5.17eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Out Of Plane Displacement	h	0angstrom	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	1.4eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	0.7eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	1.6eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	a1	0.7eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(1)	1.91eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(2)	5.19eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Out Of Plane Displacement	h	0.49angstrom	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Energy Lowering	out-of-plane distortion stabilization	1.6eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Calculated Phonon Frequency	soft mode	-14.7THz	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Calculated Phonon Frequency	soft mode	-1.3THz	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_GS	0.89eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_ES	0.783eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_GS	0.307eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Reorganization Energy	lambda_ES	0.292eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Reorganization Energy	lambda_GS	0.91eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_ES	0.949eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—

Properties

Type	Label	Value	Material	Sample	Source
Optical Band Gap	pristine h-BN monolayer	5.92eV	BN	Pristine monolayer h-BN reference system used to benchmark t	—
Defect Level Energy	a1	2.63eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(1)	4.44eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(2)	5.83eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Out Of Plane Displacement	h	0.61angstrom	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Energy Lowering	out-of-plane distortion stabilization	0.57eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	a1	1.28eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Defect Level Energy	b2(1)	3.03eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Defect Level Energy	b2(2)	5.17eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Out Of Plane Displacement	h	0angstrom	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	1.4eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	0.7eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	1.6eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	a1	0.7eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(1)	1.91eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(2)	5.19eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Out Of Plane Displacement	h	0.49angstrom	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Energy Lowering	out-of-plane distortion stabilization	1.6eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Calculated Phonon Frequency	soft mode	-14.7THz	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Calculated Phonon Frequency	soft mode	-1.3THz	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_GS	0.89eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_ES	0.783eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_GS	0.307eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Reorganization Energy	lambda_ES	0.292eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Reorganization Energy	lambda_GS	0.91eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_ES	0.949eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—

Properties

Type	Label	Value	Material	Sample	Source
Optical Band Gap	pristine h-BN monolayer	5.92eV	BN	Pristine monolayer h-BN reference system used to benchmark t	—
Defect Level Energy	a1	2.63eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(1)	4.44eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(2)	5.83eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Out Of Plane Displacement	h	0.61angstrom	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Energy Lowering	out-of-plane distortion stabilization	0.57eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	a1	1.28eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Defect Level Energy	b2(1)	3.03eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Defect Level Energy	b2(2)	5.17eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Out Of Plane Displacement	h	0angstrom	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	1.4eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	0.7eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	1.6eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	a1	0.7eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(1)	1.91eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(2)	5.19eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Out Of Plane Displacement	h	0.49angstrom	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Energy Lowering	out-of-plane distortion stabilization	1.6eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Calculated Phonon Frequency	soft mode	-14.7THz	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Calculated Phonon Frequency	soft mode	-1.3THz	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_GS	0.89eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_ES	0.783eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_GS	0.307eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Reorganization Energy	lambda_ES	0.292eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Reorganization Energy	lambda_GS	0.91eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_ES	0.949eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—

Properties

Type	Label	Value	Material	Sample	Source
Optical Band Gap	pristine h-BN monolayer	5.92eV	BN	Pristine monolayer h-BN reference system used to benchmark t	—
Defect Level Energy	a1	2.63eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(1)	4.44eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(2)	5.83eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Out Of Plane Displacement	h	0.61angstrom	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Energy Lowering	out-of-plane distortion stabilization	0.57eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	a1	1.28eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Defect Level Energy	b2(1)	3.03eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Defect Level Energy	b2(2)	5.17eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Out Of Plane Displacement	h	0angstrom	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	1.4eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	0.7eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Energy Lowering	in-plane displacement stabilization	1.6eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	a1	0.7eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(1)	1.91eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Defect Level Energy	b2(2)	5.19eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Out Of Plane Displacement	h	0.49angstrom	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Energy Lowering	out-of-plane distortion stabilization	1.6eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Calculated Phonon Frequency	soft mode	-14.7THz	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Calculated Phonon Frequency	soft mode	-1.3THz	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_GS	0.89eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_ES	0.783eV	CBVN color center	Spin-singlet CBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_GS	0.307eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Reorganization Energy	lambda_ES	0.292eV	CBVN color center	Spin-triplet CBVN defect in monolayer h-BN with planar geome	—
Reorganization Energy	lambda_GS	0.91eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—
Reorganization Energy	lambda_ES	0.949eV	NBVN color center	Spin-doublet NBVN defect in monolayer h-BN with out-of-plane	—

Out-of-plane displacement of quantum color centers in monolayer h-BN

Samples

Pristine monolayer h-BN reference system used to benchmark the band gap.

Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.

Spin-triplet CBVN defect in monolayer h-BN with planar geometry.

Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.

Materials

Why these are connected

Out-of-plane displacement of quantum color centers in monolayer h-BN

Samples

Pristine monolayer h-BN reference system used to benchmark the band gap.

Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.

Spin-triplet CBVN defect in monolayer h-BN with planar geometry.

Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.

Materials

Why these are connected

Out-of-plane displacement of quantum color centers in monolayer h-BN

Samples

Pristine monolayer h-BN reference system used to benchmark the band gap.

Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.

Spin-triplet CBVN defect in monolayer h-BN with planar geometry.

Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.

Materials

Why these are connected

Out-of-plane displacement of quantum color centers in monolayer h-BN

Samples

Pristine monolayer h-BN reference system used to benchmark the band gap.

Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.

Spin-triplet CBVN defect in monolayer h-BN with planar geometry.

Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.

Materials

Why these are connected

Out-of-plane displacement of quantum color centers in monolayer h-BN

Samples

Pristine monolayer h-BN reference system used to benchmark the band gap.

Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.

Spin-triplet CBVN defect in monolayer h-BN with planar geometry.

Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.

Materials

Why these are connected

Out-of-plane displacement of quantum color centers in monolayer h-BN

Samples

Pristine monolayer h-BN reference system used to benchmark the band gap.

Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.

Spin-triplet CBVN defect in monolayer h-BN with planar geometry.

Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.

Materials

Why these are connected

Out-of-plane displacement of quantum color centers in monolayer h-BN

Samples

Pristine monolayer h-BN reference system used to benchmark the band gap.

Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.

Spin-triplet CBVN defect in monolayer h-BN with planar geometry.

Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.

Materials

Why these are connected

Out-of-plane displacement of quantum color centers in monolayer h-BN

Samples

Pristine monolayer h-BN reference system used to benchmark the band gap.

Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.

Spin-triplet CBVN defect in monolayer h-BN with planar geometry.

Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.

Materials

Why these are connected

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations