As - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A

Crystal System

Hexagonal

Lattice Constant a (Å)

3.604

Lattice Constant b (Å)

3.604

Space Group

P-3m1

Formation Energy (eV/f.u.)

0.1715

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

60.780

12.352

0.000

yy

12.352

60.780

0.000

zz

0.000

0.000

24.214

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017162

-0.003488

0.000000

yy

-0.003488

0.017162

0.000000

zz

0.000000

0.000000

0.041298

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-As_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

58.270

58.270

1.000

Shear Modulus (N/m)

24.214

24.214

1.000

Poisson’s Ratio

0.203

0.203

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

36.566

36.566

1.000

Shear Modulus (N/m)

24.214

24.214

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.5908

Band Gap (HSE, eV)

1.5941

Ionization Energy (HSE, eV)

-5.722

Electron Affinity (HSE, eV)

-3.542

Effective Mass of Electron Max. (m0)

0.119

Effective Mass of Electron Min. (m0)

0.118

Effective Mass of Hole Max. (m0)

9.572

Effective Mass of Hole Min. (m0)

0.582

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-As_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-As_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-As_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-As_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-As_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-As_P-3m1.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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