As - Pmna

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A

Crystal System

Rectangular

Lattice Constant a (Å)

3.676

Lattice Constant b (Å)

4.711

Space Group

Pmna

Formation Energy (eV/f.u.)

0.1663

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

78.454

25.875

0.000

yy

25.875

27.392

0.000

zz

0.000

0.000

22.929

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.018514

-0.017489

0.000000

yy

-0.017489

0.053028

0.000000

zz

0.000000

0.000000

0.043613

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-As_Pmna.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

18.858

65.314

3.463

Shear Modulus (N/m)

9.388

22.929

2.442

Poisson’s Ratio

0.086

0.945

10.983

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

39.399

27.349

3.463

Shear Modulus (N/m)

18.226

13.322

2.442

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7294

Band Gap (HSE, eV)

1.3932

Ionization Energy (HSE, eV)

-4.952

Electron Affinity (HSE, eV)

-3.635

Effective Mass of Electron Max. (m0)

0.195

Effective Mass of Electron Min. (m0)

0.097

Effective Mass of Hole Max. (m0)

1.565

Effective Mass of Hole Min. (m0)

0.212

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_Pmna.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-As_Pmna.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-As_Pmna.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-As_Pmna.png

4. Optical Spectrums (HSE)

../_images/Optical-As_Pmna.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-As_Pmna.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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