Te2Mo - P-6m2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.548

Lattice Constant b (Å)

3.548

Space Group

P-6m2

Formation Energy (eV/f.u.)

-0.4624

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

87.039

18.940

0.000

yy

18.940

87.039

0.000

zz

0.000

0.000

34.049

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012060

-0.002624

0.000000

yy

-0.002624

0.012060

0.000000

zz

0.000000

0.000000

0.029369

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Te2Mo_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

82.917

82.918

1.000

Shear Modulus (N/m)

34.049

34.050

1.000

Poisson’s Ratio

0.218

0.218

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

52.989

52.989

1.000

Shear Modulus (N/m)

34.049

34.049

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.1351

Band Gap (HSE, eV)

1.5270

Ionization Energy (HSE, eV)

-5.184

Electron Affinity (HSE, eV)

-3.605

Effective Mass of Electron Max. (m0)

0.662

Effective Mass of Electron Min. (m0)

0.592

Effective Mass of Hole Max. (m0)

0.889

Effective Mass of Hole Min. (m0)

0.668

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-Te2Mo_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Te2Mo_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Te-Te2Mo_P-6m2.png ../_images/BAND_PDOS_Mo-Te2Mo_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Te2Mo_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-Te2Mo_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Te2Mo_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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.