PtS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.573

Lattice Constant b (Å)

6.189

Space Group

P2

Formation Energy (eV/f.u.)

-0.0812

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

87.680

23.677

0.000

yy

23.677

87.118

0.000

zz

0.000

0.000

32.120

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012308

-0.003345

0.000000

yy

-0.003345

0.012388

0.000000

zz

0.000000

0.000000

0.031133

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PtS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

80.724

81.443

1.009

Shear Modulus (N/m)

31.861

32.120

1.008

Poisson’s Ratio

0.267

0.272

1.018

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

55.538

55.537

1.009

Shear Modulus (N/m)

31.991

31.990

1.008

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.7561

Band Gap (HSE, eV)

2.5939

Ionization Energy (HSE, eV)

-7.021

Electron Affinity (HSE, eV)

-4.427

Effective Mass of Electron Max. (m0)

3.009

Effective Mass of Electron Min. (m0)

0.153

Effective Mass of Hole Max. (m0)

4799.758

Effective Mass of Hole Min. (m0)

-960.854

Location of Valence Band Maximum

[0.285714, 0.285714]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-PtS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PtS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pt-PtS2_P2_1^m.png ../_images/BAND_PDOS_S-PtS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PtS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-PtS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PtS2_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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