Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Guanjian Hu; Jijun Huang; Bing Huang; Song Li

doi:10.48550/arXiv.2605.20655

Paper details

Research paper

Computational DFTComputed PhononComputed PLTheoretical

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Guanjian Hu, Jijun Huang, Bing Huang, Song Li

arXiv·2026·arXiv:2605.20655

Samples

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

Four-layer hBN supercell containing a coupled C_B-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

11 properties

Simulated Supercell Dfth-BNStudied MaterialC_B-ON defect pairStudied Material

Four-layer hBN supercell containing a coupled C_N-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

4 properties

Simulated Supercell Dfth-BNStudied MaterialC_N-ON defect pairStudied Material

Materials

hexagonal boron nitride

h-BN

Studied Material

Also known as

hBNhexagonal boron nitride

studied material

C_B-ON defect pair

Studied Material

Why these are connected

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

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Calculated Phonon Mode Frequency	imaginary phonon mode	70.4meV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Band Gap	Fermi-energy stability window lower bound	2.09eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Band Gap	Fermi-energy stability window upper bound	2.83eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL	2.76eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak Shift	Huang-Rhys factor	2.57	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL range	1.75-1.45eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak Shift	Huang-Rhys factor range	1.39-2.11	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL	4.1eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL trend with separation	ultraviolet-to-blue	C_N-ON defect pair	Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calculated Pl Peak	ZPL range	1.72-2.19eV	C_N-ON defect pair	Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calc. Raman	Azz hyperfine constant of 13C	842MHz	h-BN	Four-layer hBN supercell containing a coupled C_B-ON defect Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calculated Peak Width	ODMR linewidth	69MHz	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Peak Width	experimental ODMR linewidth for comparison	16MHz	h-BN	Four-layer hBN supercell containing a coupled C_B-ON defect Four-layer hBN supercell containing a coupled C_N-ON defect	—

Properties

Type	Label	Value	Material	Sample	Source
Calculated Phonon Mode Frequency	imaginary phonon mode	70.4meV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Band Gap	Fermi-energy stability window lower bound	2.09eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Band Gap	Fermi-energy stability window upper bound	2.83eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL	2.76eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak Shift	Huang-Rhys factor	2.57	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL range	1.75-1.45eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak Shift	Huang-Rhys factor range	1.39-2.11	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL	4.1eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL trend with separation	ultraviolet-to-blue	C_N-ON defect pair	Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calculated Pl Peak	ZPL range	1.72-2.19eV	C_N-ON defect pair	Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calc. Raman	Azz hyperfine constant of 13C	842MHz	h-BN	Four-layer hBN supercell containing a coupled C_B-ON defect Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calculated Peak Width	ODMR linewidth	69MHz	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Peak Width	experimental ODMR linewidth for comparison	16MHz	h-BN	Four-layer hBN supercell containing a coupled C_B-ON defect Four-layer hBN supercell containing a coupled C_N-ON defect	—

Properties

Type	Label	Value	Material	Sample	Source
Calculated Phonon Mode Frequency	imaginary phonon mode	70.4meV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Band Gap	Fermi-energy stability window lower bound	2.09eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Band Gap	Fermi-energy stability window upper bound	2.83eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL	2.76eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak Shift	Huang-Rhys factor	2.57	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL range	1.75-1.45eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak Shift	Huang-Rhys factor range	1.39-2.11	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL	4.1eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL trend with separation	ultraviolet-to-blue	C_N-ON defect pair	Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calculated Pl Peak	ZPL range	1.72-2.19eV	C_N-ON defect pair	Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calc. Raman	Azz hyperfine constant of 13C	842MHz	h-BN	Four-layer hBN supercell containing a coupled C_B-ON defect Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calculated Peak Width	ODMR linewidth	69MHz	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Peak Width	experimental ODMR linewidth for comparison	16MHz	h-BN	Four-layer hBN supercell containing a coupled C_B-ON defect Four-layer hBN supercell containing a coupled C_N-ON defect	—

Properties

Type	Label	Value	Material	Sample	Source
Calculated Phonon Mode Frequency	imaginary phonon mode	70.4meV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Band Gap	Fermi-energy stability window lower bound	2.09eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Band Gap	Fermi-energy stability window upper bound	2.83eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL	2.76eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak Shift	Huang-Rhys factor	2.57	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL range	1.75-1.45eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak Shift	Huang-Rhys factor range	1.39-2.11	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL	4.1eV	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Pl Peak	ZPL trend with separation	ultraviolet-to-blue	C_N-ON defect pair	Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calculated Pl Peak	ZPL range	1.72-2.19eV	C_N-ON defect pair	Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calc. Raman	Azz hyperfine constant of 13C	842MHz	h-BN	Four-layer hBN supercell containing a coupled C_B-ON defect Four-layer hBN supercell containing a coupled C_N-ON defect	—
Calculated Peak Width	ODMR linewidth	69MHz	C_B-ON defect pair	Four-layer hBN supercell containing a coupled C_B-ON defect	—
Calculated Peak Width	experimental ODMR linewidth for comparison	16MHz	h-BN	Four-layer hBN supercell containing a coupled C_B-ON defect Four-layer hBN supercell containing a coupled C_N-ON defect	—

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Samples

Four-layer hBN supercell containing a coupled CB-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled CN-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Materials

Why these are connected

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Samples

Four-layer hBN supercell containing a coupled CB-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled CN-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Materials

Why these are connected

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Samples

Four-layer hBN supercell containing a coupled CB-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled CN-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Materials

Why these are connected

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Samples

Four-layer hBN supercell containing a coupled CB-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled CN-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Materials

Why these are connected

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Samples

Four-layer hBN supercell containing a coupled CB-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled CN-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Materials

Why these are connected

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Samples

Four-layer hBN supercell containing a coupled CB-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled CN-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Materials

Why these are connected

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Samples

Four-layer hBN supercell containing a coupled CB-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled CN-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Materials

Why these are connected

Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride

Samples

Four-layer hBN supercell containing a coupled CB-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled CN-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Materials

Why these are connected

Properties

Simulations

Properties

Simulations

Properties

Simulations

Properties

Simulations

Four-layer hBN supercell containing a coupled C_B-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled C_N-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Four-layer hBN supercell containing a coupled C_B-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled C_N-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Four-layer hBN supercell containing a coupled C_B-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled C_N-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Four-layer hBN supercell containing a coupled C_B-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled C_N-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Four-layer hBN supercell containing a coupled C_B-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled C_N-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Four-layer hBN supercell containing a coupled C_B-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled C_N-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Four-layer hBN supercell containing a coupled C_B-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled C_N-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.

Four-layer hBN supercell containing a coupled C_B-ON defect pair used to study charge transfer, optical transitions, phonon sidebands, and spin properties across different separations and charge states.

Four-layer hBN supercell containing a coupled C_N-ON defect pair used to model donor-acceptor coupling, charge transfer, optical transitions, and ODMR response as the defect separation changes.