MoS2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.190

Lattice Constant b (Å)

3.190

Space Group

P-6m2

Formation Energy (eV/f.u.)

-2.4354

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

128.902

32.562

0.000

yy

32.562

128.902

0.000

zz

0.000

0.000

48.170

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008287

-0.002093

0.000000

yy

-0.002093

0.008287

0.000000

zz

0.000000

0.000000

0.020760

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MoS2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

120.676

120.676

1.000

Shear Modulus (N/m)

48.170

48.170

1.000

Poisson’s Ratio

0.253

0.253

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

80.732

80.732

1.000

Shear Modulus (N/m)

48.170

48.170

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.6352

Band Gap (HSE, eV)

2.1288

Ionization Energy (HSE, eV)

-6.376

Electron Affinity (HSE, eV)

-4.198

Effective Mass of Electron Max. (m0)

0.836

Effective Mass of Electron Min. (m0)

0.809

Effective Mass of Hole Max. (m0)

0.673

Effective Mass of Hole Min. (m0)

0.541

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-MoS2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MoS2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Mo-MoS2_P-6m2.png ../_images/BAND_PDOS_S-MoS2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-MoS2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-MoS2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MoS2_P-6m2.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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