GaN - P-6m2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.213

Lattice Constant b (Å)

3.213

Space Group

P-6m2

Formation Energy (eV/f.u.)

-0.1004

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

134.750

58.148

0.000

yy

58.148

134.750

0.000

zz

0.000

0.000

38.301

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009119

-0.003935

0.000000

yy

-0.003935

0.009119

0.000000

zz

0.000000

0.000000

0.026109

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

109.658

109.658

1.000

Shear Modulus (N/m)

38.301

38.301

1.000

Poisson’s Ratio

0.432

0.432

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

96.449

96.449

1.000

Shear Modulus (N/m)

38.301

38.301

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.1322

Band Gap (HSE, eV)

3.4169

Ionization Energy (HSE, eV)

-5.998

Electron Affinity (HSE, eV)

-2.578

Effective Mass of Electron Max. (m0)

18.863

Effective Mass of Electron Min. (m0)

2.933

Effective Mass of Hole Max. (m0)

0.932

Effective Mass of Hole Min. (m0)

0.898

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-GaN_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ga-GaN_P-6m2.png ../_images/BAND_PDOS_N-GaN_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GaN_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.