FeS2 - P2

Retrun to Menu

1. Structure Summary

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	3.219
Lattice Constant b (Å)	5.315
Space Group	P2
Formation Energy (eV/f.u.)	-0.9390

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)	xx	yy	zz
xx	110.831	26.982	0.000
yy	26.982	112.406	0.000
zz	0.000	0.000	44.605

2.2 Compliance Tensors

Sij (m/N)	xx	yy	zz
xx	0.009583	-0.002300	0.000000
yy	-0.002300	0.009448	0.000000
zz	0.000000	0.000000	0.022419

2.3 Orientation-Dependent Mechanical Properties

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	104.354	108.593	1.041
Shear Modulus (N/m)	42.316	44.605	1.054
Poisson’s Ratio	0.217	0.243	1.123

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	69.300	69.297	1.041
Shear Modulus (N/m)	43.462	43.430	1.054

3. Fundmental Electronic Properties

Band Character	Indirect
Band Gap (PBE, eV)	0.6501
Band Gap (HSE, eV)	1.2611
Ionization Energy (HSE, eV)	-6.534
Electron Affinity (HSE, eV)	-5.273
Location of Valence Band Maximum	[0.125000, 0.125000]
Location of Conduction Band Minimum	[0.375000, 0.375000]

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).

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.