Two New Members of the Covalent Organic Frameworks Family: Crystalline 2D-Oxocarbon and 3D-Borocarbon Structures

N. Hassani; A. Movafegh-Ghadirli; Z. Mahdavifar; F. M. Peeters; M. Neek-Amal

doi:10.1016/j.commatsci.2024.113022

Paper details

Research paper

Computational DFTComputational AimdComputed PhononComputed RamanTheoretical

Two New Members of the Covalent Organic Frameworks Family: Crystalline 2D-Oxocarbon and 3D-Borocarbon Structures

N. Hassani, A. Movafegh-Ghadirli, Z. Mahdavifar, F. M. Peeters et al.

arXiv preprint·2024·10.1016/j.commatsci.2024.113022·arXiv:2401.11843

Samples

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

DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predicted by USPEX and post-processed with hybrid DFT.

4 characterizations8 properties3 figures

Simulated Supercell DftC₆O₆Studied Material

DFT-optimized 2D C₆N₆ COF-66 member used for electronic, phonon, and Raman calculations.

4 characterizations6 properties3 figures

Simulated Supercell DftC₆N₆Studied Material

DFT-optimized 2D boroxine 6O₆ structure used as a benchmark COF-66 member.

4 characterizations4 properties3 figures

Simulated Supercell DftB₆O₆Studied Material

DFT-optimized 2D 6N₆ structure; SOC effects were evaluated for the electronic structure.

4 characterizations6 properties3 figures

Simulated Supercell DftB₆N₆Studied Material

Predicted porous 3D C₆B₆ structure obtained by substitutions and DFT minimization.

3 characterizations4 properties3 figures

Simulated Supercell DftC₆B₆Studied Material

Reference a-GMO structure discussed for comparison with the COF-66 family.

3 characterizations1 property3 figures

Simulated Supercell DftC₂O₂Studied Material

Reference b-GMO structure discussed for comparison with the COF-66 family.

4 characterizations3 figures

Simulated Supercell DftC₆O₆Studied Material

Materials

C₆O₆

Studied Material

Also known as

2D-C₆O₆crystalline oxocarbon C₆O₆

Variables

dimensionality= 2D

studied material

Why these are connected

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

Two New Members of the Covalent Organic Frameworks Family: Crystalline 2D-Oxocarbon and 3D-Borocarbon Structures | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	a	6.93angstrom	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Xrd Lattice Constant A	a	8.23angstrom	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Xrd Lattice Constant A	a	7.81angstrom	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Xrd Lattice Constant A	a	8.23angstrom	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Xrd Lattice Constant A	a	8.61angstrom	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Xrd Lattice Constant B	b	9.98angstrom	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Electronic Band Gap	PBE band gap	3.68eV	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Electronic Band Gap	HSE06 band gap	5.29eV	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Electronic Band Gap	PBE band gap	1.53eV	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Electronic Band Gap	HSE06 band gap	3.09eV	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Electronic Band Gap	PBE band gap	3.68eV	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Electronic Band Gap	HSE06 band gap	5.29eV	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Electronic Band Gap	PBE band gap	0.01eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	HSE06 band gap	0.05eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	SOC band gap	0.84eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	PBE band gap	0eV	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Electronic Band Gap	HSE06 band gap	0.23eV	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Out Of Plane Height	delta	0.64angstrom	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Out Of Plane Height	delta	0angstrom	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Out Of Plane Height	delta	0angstrom	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Out Of Plane Height	delta	0angstrom	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	indirect band gap	0.6eV	C₂O₂	Reference a-GMO structure discussed for comparison with the		—
Raman Peak	C=C stretching	1738cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	C=O stretching	1811cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	aromatic ring	1432cm⁻¹	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Raman Peak	C=N bond	1500cm⁻¹	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Raman Peak	aromatic ring	1492cm⁻¹	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Raman Peak	C-C bond / phenyl ring region	800cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	phenyl ring / C-O stretching region	1000cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Optical Band Gap	band gap	0.6eV	—	—	—	—
Optical Band Gap	band gap	0.84eV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	a	6.93angstrom	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Xrd Lattice Constant A	a	8.23angstrom	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Xrd Lattice Constant A	a	7.81angstrom	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Xrd Lattice Constant A	a	8.23angstrom	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Xrd Lattice Constant A	a	8.61angstrom	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Xrd Lattice Constant B	b	9.98angstrom	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Electronic Band Gap	PBE band gap	3.68eV	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Electronic Band Gap	HSE06 band gap	5.29eV	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Electronic Band Gap	PBE band gap	1.53eV	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Electronic Band Gap	HSE06 band gap	3.09eV	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Electronic Band Gap	PBE band gap	3.68eV	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Electronic Band Gap	HSE06 band gap	5.29eV	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Electronic Band Gap	PBE band gap	0.01eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	HSE06 band gap	0.05eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	SOC band gap	0.84eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	PBE band gap	0eV	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Electronic Band Gap	HSE06 band gap	0.23eV	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Out Of Plane Height	delta	0.64angstrom	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Out Of Plane Height	delta	0angstrom	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Out Of Plane Height	delta	0angstrom	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Out Of Plane Height	delta	0angstrom	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	indirect band gap	0.6eV	C₂O₂	Reference a-GMO structure discussed for comparison with the		—
Raman Peak	C=C stretching	1738cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	C=O stretching	1811cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	aromatic ring	1432cm⁻¹	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Raman Peak	C=N bond	1500cm⁻¹	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Raman Peak	aromatic ring	1492cm⁻¹	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Raman Peak	C-C bond / phenyl ring region	800cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	phenyl ring / C-O stretching region	1000cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Optical Band Gap	band gap	0.6eV	—	—	—	—
Optical Band Gap	band gap	0.84eV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	a	6.93angstrom	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Xrd Lattice Constant A	a	8.23angstrom	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Xrd Lattice Constant A	a	7.81angstrom	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Xrd Lattice Constant A	a	8.23angstrom	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Xrd Lattice Constant A	a	8.61angstrom	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Xrd Lattice Constant B	b	9.98angstrom	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Electronic Band Gap	PBE band gap	3.68eV	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Electronic Band Gap	HSE06 band gap	5.29eV	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Electronic Band Gap	PBE band gap	1.53eV	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Electronic Band Gap	HSE06 band gap	3.09eV	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Electronic Band Gap	PBE band gap	3.68eV	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Electronic Band Gap	HSE06 band gap	5.29eV	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Electronic Band Gap	PBE band gap	0.01eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	HSE06 band gap	0.05eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	SOC band gap	0.84eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	PBE band gap	0eV	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Electronic Band Gap	HSE06 band gap	0.23eV	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Out Of Plane Height	delta	0.64angstrom	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Out Of Plane Height	delta	0angstrom	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Out Of Plane Height	delta	0angstrom	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Out Of Plane Height	delta	0angstrom	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	indirect band gap	0.6eV	C₂O₂	Reference a-GMO structure discussed for comparison with the		—
Raman Peak	C=C stretching	1738cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	C=O stretching	1811cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	aromatic ring	1432cm⁻¹	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Raman Peak	C=N bond	1500cm⁻¹	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Raman Peak	aromatic ring	1492cm⁻¹	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Raman Peak	C-C bond / phenyl ring region	800cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	phenyl ring / C-O stretching region	1000cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Optical Band Gap	band gap	0.6eV	—	—	—	—
Optical Band Gap	band gap	0.84eV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	a	6.93angstrom	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Xrd Lattice Constant A	a	8.23angstrom	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Xrd Lattice Constant A	a	7.81angstrom	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Xrd Lattice Constant A	a	8.23angstrom	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Xrd Lattice Constant A	a	8.61angstrom	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Xrd Lattice Constant B	b	9.98angstrom	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Electronic Band Gap	PBE band gap	3.68eV	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Electronic Band Gap	HSE06 band gap	5.29eV	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Electronic Band Gap	PBE band gap	1.53eV	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Electronic Band Gap	HSE06 band gap	3.09eV	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Electronic Band Gap	PBE band gap	3.68eV	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Electronic Band Gap	HSE06 band gap	5.29eV	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Electronic Band Gap	PBE band gap	0.01eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	HSE06 band gap	0.05eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	SOC band gap	0.84eV	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	PBE band gap	0eV	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Electronic Band Gap	HSE06 band gap	0.23eV	C₆B₆	Predicted porous 3D C₆B₆ structure obtained by substitutions		—
Out Of Plane Height	delta	0.64angstrom	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Out Of Plane Height	delta	0angstrom	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Out Of Plane Height	delta	0angstrom	B₆O₆	DFT-optimized 2D boroxine 6O₆ structure used as a benchmark		—
Out Of Plane Height	delta	0angstrom	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Electronic Band Gap	indirect band gap	0.6eV	C₂O₂	Reference a-GMO structure discussed for comparison with the		—
Raman Peak	C=C stretching	1738cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	C=O stretching	1811cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	aromatic ring	1432cm⁻¹	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Raman Peak	C=N bond	1500cm⁻¹	C₆N₆	DFT-optimized 2D C₆N₆ COF-66 member used for electronic, pho		—
Raman Peak	aromatic ring	1492cm⁻¹	B₆N₆	DFT-optimized 2D 6N₆ structure; SOC effects were evaluated f		—
Raman Peak	C-C bond / phenyl ring region	800cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Raman Peak	phenyl ring / C-O stretching region	1000cm⁻¹	C₆O₆	DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predic		—
Optical Band Gap	band gap	0.6eV	—	—	—	—
Optical Band Gap	band gap	0.84eV	—	—	—	—