BN - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

2.514

Lattice Constant b (Å)

2.514

Space Group

P-6m2

Formation Energy (eV/f.u.)

-2.7090

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

287.705

63.299

0.000

yy

63.299

287.705

0.000

zz

0.000

0.000

112.203

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.003653

-0.000804

0.000000

yy

-0.000804

0.003653

0.000000

zz

0.000000

0.000000

0.008912

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BN_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

273.778

273.778

1.000

Shear Modulus (N/m)

112.203

112.203

1.000

Poisson’s Ratio

0.220

0.220

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

175.502

175.502

1.000

Shear Modulus (N/m)

112.203

112.203

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

4.6395

Band Gap (HSE, eV)

5.7035

Ionization Energy (HSE, eV)

-6.604

Electron Affinity (HSE, eV)

-0.892

Effective Mass of Electron Max. (m0)

1.251

Effective Mass of Electron Min. (m0)

0.746

Effective Mass of Hole Max. (m0)

0.954

Effective Mass of Hole Min. (m0)

0.797

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-BN_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BN_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_B-BN_P-6m2.png ../_images/BAND_PDOS_N-BN_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BN_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-BN_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BN_P-6m2.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, R.-T. Wang, G. Tang, Y.-Y. Liang, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.

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