PtSe2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.737

Lattice Constant b (Å)

3.737

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.1903

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

74.038

21.296

0.000

yy

21.296

74.038

0.000

zz

0.000

0.000

26.371

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014725

-0.004235

0.000000

yy

-0.004235

0.014725

0.000000

zz

0.000000

0.000000

0.037920

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PtSe2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

67.913

67.913

1.000

Shear Modulus (N/m)

26.371

26.371

1.000

Poisson’s Ratio

0.288

0.288

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

47.667

47.667

1.000

Shear Modulus (N/m)

26.371

26.371

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3557

Band Gap (HSE, eV)

1.9245

Ionization Energy (HSE, eV)

-6.159

Electron Affinity (HSE, eV)

-4.258

Effective Mass of Electron Max. (m0)

1.228

Effective Mass of Electron Min. (m0)

0.227

Effective Mass of Hole Max. (m0)

8.695

Effective Mass of Hole Min. (m0)

0.537

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-PtSe2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PtSe2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pt-PtSe2_P-3m1.png ../_images/BAND_PDOS_Se-PtSe2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PtSe2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-PtSe2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PtSe2_P-3m1.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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