OsS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.529

Lattice Constant b (Å)

5.545

Space Group

P2

Formation Energy (eV/f.u.)

0.4495

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

133.849

33.778

0.000

yy

33.778

119.214

0.000

zz

0.000

0.000

48.938

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008046

-0.002280

0.000000

yy

-0.002280

0.009034

0.000000

zz

0.000000

0.000000

0.020434

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-OsS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

110.690

124.432

1.124

Shear Modulus (N/m)

46.210

48.938

1.059

Poisson’s Ratio

0.238

0.283

1.189

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

80.155

79.866

1.124

Shear Modulus (N/m)

47.657

47.535

1.059

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.6579

Band Gap (HSE, eV)

1.6373

Ionization Energy (HSE, eV)

-6.277

Electron Affinity (HSE, eV)

-4.640

Effective Mass of Electron Max. (m0)

4.059

Effective Mass of Electron Min. (m0)

1.536

Effective Mass of Hole Max. (m0)

75.056

Effective Mass of Hole Min. (m0)

-2.719

Location of Valence Band Maximum

[0.214286, 0.214286]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-OsS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-OsS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Os-OsS2_P2_1^m.png ../_images/BAND_PDOS_S-OsS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-OsS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-OsS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-OsS2_P2_1^m.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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