MoTe2 - P-6m2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.549

Lattice Constant b (Å)

3.549

Space Group

P-6m2

Formation Energy (eV/f.u.)

-0.4626

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

86.621

19.099

0.000

yy

19.099

86.621

0.000

zz

0.000

0.000

33.761

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012134

-0.002676

0.000000

yy

-0.002676

0.012134

0.000000

zz

0.000000

0.000000

0.029620

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MoTe2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

82.410

82.410

1.000

Shear Modulus (N/m)

33.761

33.761

1.000

Poisson’s Ratio

0.220

0.220

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

52.860

52.860

1.000

Shear Modulus (N/m)

33.761

33.761

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.0929

Band Gap (HSE, eV)

1.5245

Ionization Energy (HSE, eV)

-5.185

Electron Affinity (HSE, eV)

-3.608

Effective Mass of Electron Max. (m0)

0.668

Effective Mass of Electron Min. (m0)

0.568

Effective Mass of Hole Max. (m0)

0.830

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-MoTe2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MoTe2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Mo-MoTe2_P-6m2.png ../_images/BAND_PDOS_Te-MoTe2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-MoTe2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-MoTe2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MoTe2_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.