Electronic structure of folded hexagonal boron nitride

Paper details

Research paper

Computational DFTComputed Raman

Anthony Impellizzeri, Michele Amato, Chris P. Ewels, Alberto Zobelli

Journal of Physical Chemistry C·2022·10.1021/acs.jpcc.2c05549·arXiv:2211.10125

Samples

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

3 properties

Simulatedh-BNStudied Material

5 properties

Simulatedh-BNStudied Material

1 property

Simulated Supercell Dfth-BNStudied Material

No measurements recorded

Simulated Supercell Dfth-BNStudied Material

No measurements recorded

Simulated Supercell Dfth-BNStudied Material

hexagonal boron nitride

h-BN

Studied Material

Also known as

h-BNBN

studied material

Type	Label	Value	Material	Sample	Source
Band Gap Change	curved region vs flat AA' bilayer zone	0.29eV	h-BN	Folded h-BN monolayer modeled as a collapsed single-walled b	—
Band Gap Change	AB₃ flat region vs AA' stacking	0.37eV	h-BN	Folded h-BN monolayer modeled as a collapsed single-walled b	—
Band Gap Difference	maximum stacking-dependent band-gap variation in bilayer BN	1.15eV	h-BN	Folded h-BN monolayer modeled as a collapsed single-walled b Folded h-BN monolayer modeled as a collapsed single-walled b	—
Electronic Charge Transfer	B to N charge transfer	0.72e-	h-BN	Bilayer h-BN reference with AA' stacking.	—
Electronic Charge Transfer	B to N charge transfer	0.56e-	h-BN	Folded h-BN monolayer modeled as a collapsed single-walled b	—
Interlayer Spacing	zigzag fold interlayer spacing	0.33nm	h-BN	Folded h-BN monolayer modeled as a collapsed single-walled b	—
Edge Cavity Diameter	zigzag fold edge cavity diameter	0.63nm	h-BN	Folded h-BN monolayer modeled as a collapsed single-walled b	—
Band Gap Change	zigzag fold band-gap reduction relative to armchair fold	0.4eV	h-BN	Folded h-BN monolayer modeled as a collapsed single-walled b	—

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

Electronic structure of folded hexagonal boron nitride | Matter42 Literature