SiAs2 - Pmc2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.663

Lattice Constant b (Å)

10.311

Space Group

Pmc2

Formation Energy (eV/f.u.)

0.0402

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

109.444

-0.082

0.000

yy

-0.082

1.034

0.000

zz

0.000

0.000

0.365

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009138

0.000725

0.000000

yy

0.000725

0.967175

0.000000

zz

0.000000

0.000000

2.739726

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SiAs2_Pmc2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

0.944

109.437

115.937

Shear Modulus (N/m)

0.365

1.026

2.810

Poisson’s Ratio

-0.079

0.600

-7.560

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

27.579

1.023

115.937

Shear Modulus (N/m)

14.013

0.538

2.810

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3336

Band Gap (HSE, eV)

1.9770

Ionization Energy (HSE, eV)

-5.654

Electron Affinity (HSE, eV)

-3.678

Effective Mass of Electron Max. (m0)

1653.663

Effective Mass of Electron Min. (m0)

-193.406

Effective Mass of Hole Max. (m0)

307.486

Effective Mass of Hole Min. (m0)

1.402

Location of Valence Band Maximum

[0.058824, 0.058824]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SiAs2_Pmc2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-SiAs2_Pmc2_1.png ../_images/BAND_PDOS_Si-SiAs2_Pmc2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SiAs2_Pmc2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-SiAs2_Pmc2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SiAs2_Pmc2_1.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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