MoSe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.291

Lattice Constant b (Å)

5.960

Space Group

P2

Formation Energy (eV/f.u.)

-1.4127

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

100.055

24.377

0.000

yy

24.377

114.626

0.000

zz

0.000

0.000

37.968

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.010541

-0.002242

0.000000

yy

-0.002242

0.009201

0.000000

zz

0.000000

0.000000

0.026338

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MoSe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

94.238

108.687

1.153

Shear Modulus (N/m)

37.968

41.280

1.087

Poisson’s Ratio

0.213

0.268

1.262

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

65.859

65.539

1.153

Shear Modulus (N/m)

39.725

39.555

1.087

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.0105

Band Gap (HSE, eV)

0.0833

Ionization Energy (HSE, eV)

-5.445

Electron Affinity (HSE, eV)

-5.361

Location of Valence Band Maximum

[0.066667, 0.066667]

Location of Conduction Band Minimum

[0.100000, 0.100000]

3.1 Global Band Structure (PBE)

../_images/3D_band-MoSe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MoSe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Mo-MoSe2_P2_1^m.png ../_images/BAND_PDOS_Se-MoSe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

../_images/Optical-MoSe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MoSe2_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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