As2SO6 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C6

Crystal System

Rectangular

Lattice Constant a (Å)

4.879

Lattice Constant b (Å)

11.186

Space Group

P2

Formation Energy (eV/f.u.)

-10.8900

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

30.628

10.978

0.000

yy

10.978

7.873

0.000

zz

0.000

0.000

15.057

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.065272

-0.091015

0.000000

yy

-0.091015

0.253926

0.000000

zz

0.000000

0.000000

0.066414

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-As2SO6_P2_12_12.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

3.938

32.857

8.343

Shear Modulus (N/m)

1.995

15.057

7.547

Poisson’s Ratio

-0.392

1.394

-3.558

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

15.114

7.290

8.343

Shear Modulus (N/m)

9.597

3.523

7.547

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

4.2454

Band Gap (HSE, eV)

5.6689

Ionization Energy (HSE, eV)

-8.166

Electron Affinity (HSE, eV)

-2.539

Effective Mass of Electron Max. (m0)

1.935

Effective Mass of Electron Min. (m0)

1.106

Effective Mass of Hole Max. (m0)

1.634

Effective Mass of Hole Min. (m0)

1.196

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-As2SO6_P2_12_12.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-As2SO6_P2_12_12.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-As2SO6_P2_12_12.png ../_images/BAND_PDOS_O-As2SO6_P2_12_12.png ../_images/BAND_PDOS_S-As2SO6_P2_12_12.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-As2SO6_P2_12_12.png

4. Optical Spectrums (HSE)

../_images/Optical-As2SO6_P2_12_12.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-As2SO6_P2_12_12.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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