NiSe2 - P2

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1. Structure Summary

Last Updated

2022-12-09

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.538

Lattice Constant b (Å)

6.127

Space Group

P2

Formation Energy (eV/f.u.)

-0.4145

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

62.351

16.982

0.000

yy

16.982

63.736

0.000

zz

0.000

0.000

22.950

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017293

-0.004608

0.000000

yy

-0.004608

0.016917

0.000000

zz

0.000000

0.000000

0.043573

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NiSe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

57.826

59.111

1.022

Shear Modulus (N/m)

22.950

23.028

1.003

Poisson’s Ratio

0.266

0.272

1.022

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

40.013

40.008

1.022

Shear Modulus (N/m)

22.990

22.989

1.003

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.1326

Band Gap (HSE, eV)

0.5532

Ionization Energy (HSE, eV)

-5.427

Electron Affinity (HSE, eV)

-4.874

Effective Mass of Electron Max. (m0)

112.919

Effective Mass of Electron Min. (m0)

-6.867

Effective Mass of Hole Max. (m0)

4.045

Effective Mass of Hole Min. (m0)

-0.074

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-NiSe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NiSe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ni-NiSe2_P2_1^m.png ../_images/BAND_PDOS_Se-NiSe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NiSe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-NiSe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NiSe2_P2_1^m.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

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