NiS2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.346

Lattice Constant b (Å)

3.346

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.4177

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

85.410

23.476

0.000

yy

23.476

85.410

0.000

zz

0.000

0.000

30.967

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012665

-0.003481

0.000000

yy

-0.003481

0.012665

0.000000

zz

0.000000

0.000000

0.032292

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NiS2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

78.957

78.957

1.000

Shear Modulus (N/m)

30.967

30.967

1.000

Poisson’s Ratio

0.275

0.275

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

54.443

54.443

1.000

Shear Modulus (N/m)

30.967

30.967

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.5414

Band Gap (HSE, eV)

1.0805

Ionization Energy (HSE, eV)

-6.150

Electron Affinity (HSE, eV)

-5.063

Effective Mass of Electron Max. (m0)

0.334

Effective Mass of Electron Min. (m0)

0.328

Effective Mass of Hole Max. (m0)

8.332

Effective Mass of Hole Min. (m0)

0.283

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.222222, 0.222222]

3.1 Global Band Structure (PBE)

../_images/3D_band-NiS2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NiS2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ni-NiS2_P-3m1.png ../_images/BAND_PDOS_S-NiS2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NiS2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-NiS2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NiS2_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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