NiSe2 - P2¶

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¶

C_ij (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¶

S_ij (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¶

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)¶

3.2 Band Structure and Density of States (PBE)¶

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)¶

4. Optical Spectrums (HSE)¶

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).

License¶

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