As - P21-m

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1. Structure Summary

Last Updated

2022-12-09

Crystal Prototype

A

Crystal System

Rectangular

Lattice Constant a (Å)

5.868

Lattice Constant b (Å)

3.574

Space Group

P21-m

Formation Energy (eV/f.u.)

0.2357

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

49.398

-2.293

0.000

yy

-2.293

67.605

0.000

zz

0.000

0.000

12.642

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.020276

0.000688

0.000000

yy

0.000688

0.014815

0.000000

zz

0.000000

0.000000

0.079101

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-As_P21-m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

34.416

67.499

1.961

Shear Modulus (N/m)

12.642

29.660

2.346

Poisson’s Ratio

-0.046

0.370

-7.974

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

28.104

27.423

1.961

Shear Modulus (N/m)

21.520

17.728

2.346

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.8011

Band Gap (HSE, eV)

1.4292

Ionization Energy (HSE, eV)

-5.282

Electron Affinity (HSE, eV)

-3.853

Effective Mass of Electron Max. (m0)

0.662

Effective Mass of Electron Min. (m0)

0.116

Effective Mass of Hole Max. (m0)

0.662

Effective Mass of Hole Min. (m0)

0.116

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_P21-m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-As_P21-m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-As_P21-m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-As_P21-m.png

4. Optical Spectrums (HSE)

../_images/Optical-As_P21-m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-As_P21-m.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

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