NiTe2 - P2

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1. Structure Summary

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	3.749
Lattice Constant b (Å)	6.389
Space Group	P2
Formation Energy (eV/f.u.)	-0.0431

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)	xx	yy	zz
xx	35.841	4.005	0.000
yy	4.005	31.816	0.000
zz	0.000	0.000	23.127

2.2 Compliance Tensors

Sij (m/N)	xx	yy	zz
xx	0.028299	-0.003562	0.000000
yy	-0.003562	0.031879	0.000000
zz	0.000000	0.000000	0.043240

2.3 Orientation-Dependent Mechanical Properties

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	31.368	41.770	1.332
Shear Modulus (N/m)	14.858	23.127	1.557
Poisson’s Ratio	-0.102	0.126	-1.235

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	18.917	18.849	1.332
Shear Modulus (N/m)	19.019	18.093	1.557

3. Fundmental Electronic Properties

Band Character	Indirect
Band Gap (PBE, eV)	-0.8531
Band Gap (HSE, eV)	0.0713
Ionization Energy (HSE, eV)
Electron Affinity (HSE, eV)
Location of Valence Band Maximum	[0.000000, 0.000000]
Location of Conduction Band Minimum	[0.285714, 0.285714]

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)

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

5. Phonon Spectrum and Density of States (PBE)

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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