Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Linghan Zhu; Yizhou Wang; Li Yang

doi:10.1021/acsaom.3c00389

Paper details

Research paper

Computational DFTTheoreticalComputational Multiscale

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Linghan Zhu, Yizhou Wang, Li Yang

2025·10.1021/acsaom.3c00389·arXiv:2312.05135

Samples

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

AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.

2 characterizations1 property2 figures

Simulated Supercell DftBNStudied Material

AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

2 characterizations3 properties2 figures

Simulated Supercell DftBNStudied Material

AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

2 characterizations1 property2 figures

Simulated Supercell DftBNStudied Material

Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.

2 characterizations6 properties3 figures

SimulatedBNStudied Material

Materials

hexagonal boron nitride

Studied Material

Also known as

h-BNboron nitride

Variables

stacking_forms= AA,AA',AB1,AB2

studied material

Why these are connected

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

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Raman Peak	band gap (AA')	indirect	BN	AA' stacked bilayer h-BN used for DFT and GW band-structure	—
Raman Peak	band gap (AB₁)	direct	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Raman Peak	band gap (AB₂)	indirect	BN	AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	direct exciton Xd	4.94eV	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	indirect exciton Xi relative position	~500 meV above Xd	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	quasiparticle bandgap fit parameter T₀	6.67eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	quasiparticle bandgap fit parameter V₀	0.041eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	quasiparticle bandgap fit parameter psi	26deg	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	moiré quasiparticle bandgap variation	0.43eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	local bond-length change	below 0.5%	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	atomic displacement	below 0.5%	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—

Properties

Type	Label	Value	Material	Sample	Source
Raman Peak	band gap (AA')	indirect	BN	AA' stacked bilayer h-BN used for DFT and GW band-structure	—
Raman Peak	band gap (AB₁)	direct	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Raman Peak	band gap (AB₂)	indirect	BN	AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	direct exciton Xd	4.94eV	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	indirect exciton Xi relative position	~500 meV above Xd	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	quasiparticle bandgap fit parameter T₀	6.67eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	quasiparticle bandgap fit parameter V₀	0.041eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	quasiparticle bandgap fit parameter psi	26deg	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	moiré quasiparticle bandgap variation	0.43eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	local bond-length change	below 0.5%	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	atomic displacement	below 0.5%	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—

Properties

Type	Label	Value	Material	Sample	Source
Raman Peak	band gap (AA')	indirect	BN	AA' stacked bilayer h-BN used for DFT and GW band-structure	—
Raman Peak	band gap (AB₁)	direct	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Raman Peak	band gap (AB₂)	indirect	BN	AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	direct exciton Xd	4.94eV	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	indirect exciton Xi relative position	~500 meV above Xd	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	quasiparticle bandgap fit parameter T₀	6.67eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	quasiparticle bandgap fit parameter V₀	0.041eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	quasiparticle bandgap fit parameter psi	26deg	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	moiré quasiparticle bandgap variation	0.43eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	local bond-length change	below 0.5%	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	atomic displacement	below 0.5%	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—

Properties

Type	Label	Value	Material	Sample	Source
Raman Peak	band gap (AA')	indirect	BN	AA' stacked bilayer h-BN used for DFT and GW band-structure	—
Raman Peak	band gap (AB₁)	direct	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Raman Peak	band gap (AB₂)	indirect	BN	AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	direct exciton Xd	4.94eV	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	indirect exciton Xi relative position	~500 meV above Xd	BN	AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculati	—
Optical Band Gap	quasiparticle bandgap fit parameter T₀	6.67eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	quasiparticle bandgap fit parameter V₀	0.041eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	quasiparticle bandgap fit parameter psi	26deg	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	moiré quasiparticle bandgap variation	0.43eV	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	local bond-length change	below 0.5%	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—
Optical Band Gap	atomic displacement	below 0.5%	BN	Twisted AA' bilayer h-BN moiré superlattice used for effecti	—

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Samples

AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.

AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.

Materials

Why these are connected

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Samples

AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.

AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.

Materials

Why these are connected

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Samples

AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.

AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.

Materials

Why these are connected

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Samples

AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.

AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.

Materials

Why these are connected

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Samples

AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.

AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.

Materials

Why these are connected

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Samples

AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.

AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.

Materials

Why these are connected

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Samples

AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.

AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.

Materials

Why these are connected

Twist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitride

Samples

AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.

AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.

Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.

Materials

Why these are connected

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

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Simulations

Characterization

Properties

Simulations