NiS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.345

Lattice Constant b (Å)

5.795

Space Group

P2

Formation Energy (eV/f.u.)

-0.4178

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

85.339

23.220

0.000

yy

23.220

85.227

0.000

zz

0.000

0.000

31.004

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012656

-0.003448

0.000000

yy

-0.003448

0.012673

0.000000

zz

0.000000

0.000000

0.032254

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NiS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

78.901

79.013

1.001

Shear Modulus (N/m)

31.004

31.031

1.001

Poisson’s Ratio

0.272

0.273

1.002

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

54.252

54.251

1.001

Shear Modulus (N/m)

31.018

31.018

1.001

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.5381

Band Gap (HSE, eV)

1.0807

Ionization Energy (HSE, eV)

-6.251

Electron Affinity (HSE, eV)

-5.170

Effective Mass of Electron Max. (m0)

16.429

Effective Mass of Electron Min. (m0)

1.293

Effective Mass of Hole Max. (m0)

10.023

Effective Mass of Hole Min. (m0)

-0.540

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-NiS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NiS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ni-NiS2_P2_1^m.png ../_images/BAND_PDOS_S-NiS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NiS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-NiS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NiS2_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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