CrSe2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.207

Lattice Constant b (Å)

3.207

Space Group

P-6m2

Formation Energy (eV/f.u.)

-1.2852

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

100.428

28.966

0.000

yy

28.966

100.428

0.000

zz

0.000

0.000

35.731

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.010861

-0.003133

0.000000

yy

-0.003133

0.010861

0.000000

zz

0.000000

0.000000

0.027987

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CrSe2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

92.073

92.073

1.000

Shear Modulus (N/m)

35.731

35.731

1.000

Poisson’s Ratio

0.288

0.288

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

64.697

64.697

1.000

Shear Modulus (N/m)

35.731

35.731

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.7601

Band Gap (HSE, eV)

1.1365

Ionization Energy (HSE, eV)

-5.839

Electron Affinity (HSE, eV)

-4.405

Effective Mass of Electron Max. (m0)

1.181

Effective Mass of Electron Min. (m0)

0.970

Effective Mass of Hole Max. (m0)

1.149

Effective Mass of Hole Min. (m0)

0.958

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-CrSe2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CrSe2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cr-CrSe2_P-6m2.png ../_images/BAND_PDOS_Se-CrSe2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CrSe2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-CrSe2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CrSe2_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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