PtSe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.737

Lattice Constant b (Å)

6.473

Space Group

P2

Formation Energy (eV/f.u.)

-0.1905

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

74.067

20.986

0.000

yy

20.986

74.051

0.000

zz

0.000

0.000

26.500

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014680

-0.004160

0.000000

yy

-0.004160

0.014683

0.000000

zz

0.000000

0.000000

0.037736

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PtSe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

68.052

68.120

1.001

Shear Modulus (N/m)

26.500

26.536

1.001

Poisson’s Ratio

0.283

0.284

1.002

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

47.523

47.522

1.001

Shear Modulus (N/m)

26.518

26.518

1.001

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3542

Band Gap (HSE, eV)

1.9323

Ionization Energy (HSE, eV)

-6.197

Electron Affinity (HSE, eV)

-4.265

Effective Mass of Electron Max. (m0)

1.389

Effective Mass of Electron Min. (m0)

0.605

Effective Mass of Hole Max. (m0)

4.723

Effective Mass of Hole Min. (m0)

0.155

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_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PtSe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pt-PtSe2_P2_1^m.png ../_images/BAND_PDOS_Se-PtSe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PtSe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-PtSe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PtSe2_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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