InN - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.569

Lattice Constant b (Å)

3.569

Space Group

P-6m2

Formation Energy (eV/f.u.)

1.4791

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

107.853

60.911

0.000

yy

60.911

107.853

0.000

zz

0.000

0.000

23.471

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.013614

-0.007689

0.000000

yy

-0.007689

0.013614

0.000000

zz

0.000000

0.000000

0.042606

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

73.453

73.453

1.000

Shear Modulus (N/m)

23.471

23.471

1.000

Poisson’s Ratio

0.565

0.565

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

84.382

84.382

1.000

Shear Modulus (N/m)

23.471

23.471

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.6364

Band Gap (HSE, eV)

1.6369

Ionization Energy (HSE, eV)

-5.358

Electron Affinity (HSE, eV)

-3.721

Effective Mass of Electron Max. (m0)

2.889

Effective Mass of Electron Min. (m0)

2.056

Effective Mass of Hole Max. (m0)

0.816

Effective Mass of Hole Min. (m0)

0.775

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

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

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_In-InN_P-6m2.png ../_images/BAND_PDOS_N-InN_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-InN_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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