AlN - P-6m2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.128

Lattice Constant b (Å)

3.128

Space Group

P-6m2

Formation Energy (eV/f.u.)

-1.7332

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

142.125

64.962

0.000

yy

64.962

142.125

0.000

zz

0.000

0.000

38.581

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008894

-0.004065

0.000000

yy

-0.004065

0.008894

0.000000

zz

0.000000

0.000000

0.025919

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

112.431

112.432

1.000

Shear Modulus (N/m)

38.581

38.581

1.000

Poisson’s Ratio

0.457

0.457

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

103.543

103.543

1.000

Shear Modulus (N/m)

38.581

38.581

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.8949

Band Gap (HSE, eV)

4.0266

Ionization Energy (HSE, eV)

-6.024

Electron Affinity (HSE, eV)

-2.004

Effective Mass of Electron Max. (m0)

0.949

Effective Mass of Electron Min. (m0)

0.704

Effective Mass of Hole Max. (m0)

2.421

Effective Mass of Hole Min. (m0)

2.169

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-AlN_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Al-AlN_P-6m2.png ../_images/BAND_PDOS_N-AlN_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-AlN_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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.