PtTe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

4.002

Lattice Constant b (Å)

6.929

Space Group

P2

Formation Energy (eV/f.u.)

0.0401

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

69.531

20.258

0.000

yy

20.258

69.368

0.000

zz

0.000

0.000

24.425

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.015720

-0.004591

0.000000

yy

-0.004591

0.015757

0.000000

zz

0.000000

0.000000

0.040942

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PtTe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

63.250

63.615

1.006

Shear Modulus (N/m)

24.425

24.596

1.007

Poisson’s Ratio

0.291

0.295

1.012

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

44.854

44.854

1.006

Shear Modulus (N/m)

24.510

24.510

1.007

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7168

Band Gap (HSE, eV)

1.1238

Ionization Energy (HSE, eV)

-5.067

Electron Affinity (HSE, eV)

-3.943

Effective Mass of Electron Max. (m0)

1.817

Effective Mass of Electron Min. (m0)

0.751

Effective Mass of Hole Max. (m0)

2.282

Effective Mass of Hole Min. (m0)

0.060

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-PtTe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PtTe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pt-PtTe2_P2_1^m.png ../_images/BAND_PDOS_Te-PtTe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PtTe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-PtTe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PtTe2_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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