As - Pca21

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A

Crystal System

Square

Lattice Constant a (Å)

5.881

Lattice Constant b (Å)

5.831

Space Group

Pca21

Formation Energy (eV/f.u.)

0.2081

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

51.162

-10.644

0.000

yy

-10.644

51.162

0.000

zz

0.000

0.000

7.432

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.020430

0.004250

0.000000

yy

0.004250

0.020430

0.000000

zz

0.000000

0.000000

0.134553

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-As_Pca21.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

21.749

48.948

2.251

Shear Modulus (N/m)

7.432

30.903

4.158

Poisson’s Ratio

-0.208

0.463

-2.227

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

20.259

20.259

2.251

Shear Modulus (N/m)

19.168

11.982

4.158

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7452

Band Gap (HSE, eV)

1.1280

Ionization Energy (HSE, eV)

-4.899

Electron Affinity (HSE, eV)

-3.771

Effective Mass of Electron Max. (m0)

0.911

Effective Mass of Electron Min. (m0)

0.703

Effective Mass of Hole Max. (m0)

0.726

Effective Mass of Hole Min. (m0)

0.488

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_Pca21.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-As_Pca21.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-As_Pca21.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-As_Pca21.png

4. Optical Spectrums (HSE)

../_images/Optical-As_Pca21.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-As_Pca21.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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