CrS2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.044

Lattice Constant b (Å)

3.044

Space Group

P-6m2

Formation Energy (eV/f.u.)

-1.8966

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

120.535

31.437

0.000

yy

31.437

120.535

0.000

zz

0.000

0.000

44.549

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008902

-0.002322

0.000000

yy

-0.002322

0.008902

0.000000

zz

0.000000

0.000000

0.022447

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CrS2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

112.336

112.336

1.000

Shear Modulus (N/m)

44.549

44.549

1.000

Poisson’s Ratio

0.261

0.261

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

75.986

75.986

1.000

Shear Modulus (N/m)

44.549

44.549

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.9367

Band Gap (HSE, eV)

1.3230

Ionization Energy (HSE, eV)

-6.422

Electron Affinity (HSE, eV)

-4.831

Effective Mass of Electron Max. (m0)

1.103

Effective Mass of Electron Min. (m0)

0.879

Effective Mass of Hole Max. (m0)

1.046

Effective Mass of Hole Min. (m0)

0.874

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-CrS2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CrS2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cr-CrS2_P-6m2.png ../_images/BAND_PDOS_S-CrS2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CrS2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-CrS2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CrS2_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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