MoSe2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.321

Lattice Constant b (Å)

3.321

Space Group

P-6m2

Formation Energy (eV/f.u.)

-1.8183

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

108.768

24.936

0.000

yy

24.936

108.768

0.000

zz

0.000

0.000

41.916

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009704

-0.002225

0.000000

yy

-0.002225

0.009704

0.000000

zz

0.000000

0.000000

0.023857

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MoSe2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

103.051

103.051

1.000

Shear Modulus (N/m)

41.916

41.916

1.000

Poisson’s Ratio

0.229

0.229

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

66.852

66.852

1.000

Shear Modulus (N/m)

41.916

41.916

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.4493

Band Gap (HSE, eV)

1.8977

Ionization Energy (HSE, eV)

-5.753

Electron Affinity (HSE, eV)

-3.798

Effective Mass of Electron Max. (m0)

0.620

Effective Mass of Electron Min. (m0)

0.545

Effective Mass of Hole Max. (m0)

0.775

Effective Mass of Hole Min. (m0)

0.603

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-MoSe2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MoSe2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Mo-MoSe2_P-6m2.png ../_images/BAND_PDOS_Se-MoSe2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-MoSe2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-MoSe2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MoSe2_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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