NiSe2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.537

Lattice Constant b (Å)

3.537

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.4151

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

63.411

16.296

0.000

yy

16.296

63.411

0.000

zz

0.000

0.000

23.557

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.016885

-0.004339

0.000000

yy

-0.004339

0.016885

0.000000

zz

0.000000

0.000000

0.042450

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NiSe2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

59.222

59.223

1.000

Shear Modulus (N/m)

23.557

23.558

1.000

Poisson’s Ratio

0.257

0.257

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

39.853

39.854

1.000

Shear Modulus (N/m)

23.557

23.557

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.1312

Band Gap (HSE, eV)

0.5509

Ionization Energy (HSE, eV)

-5.309

Electron Affinity (HSE, eV)

-4.829

Effective Mass of Electron Max. (m0)

0.276

Effective Mass of Electron Min. (m0)

0.265

Effective Mass of Hole Max. (m0)

5.945

Effective Mass of Hole Min. (m0)

0.189

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_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NiSe2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ni-NiSe2_P-3m1.png ../_images/BAND_PDOS_Se-NiSe2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NiSe2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-NiSe2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NiSe2_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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