MoS2 - P2

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1. Structure Summary

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	3.188
Lattice Constant b (Å)	5.715
Space Group	P2
Formation Energy (eV/f.u.)	-1.8411

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)	xx	yy	zz
xx	109.522	21.705	0.000
yy	21.705	126.049	0.000
zz	0.000	0.000	41.159

2.2 Compliance Tensors

Sij (m/N)	xx	yy	zz
xx	0.009453	-0.001628	0.000000
yy	-0.001628	0.008214	0.000000
zz	0.000000	0.000000	0.024296

2.3 Orientation-Dependent Mechanical Properties

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	102.138	121.748	1.192
Shear Modulus (N/m)	41.159	47.795	1.161
Poisson’s Ratio	0.172	0.256	1.489

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	69.745	69.390	1.192
Shear Modulus (N/m)	44.600	44.230	1.161

3. Fundmental Electronic Properties

Band Character	Direct
Band Gap (PBE, eV)	0.0276
Band Gap (HSE, eV)	0.0906
Ionization Energy (HSE, eV)	-6.150
Electron Affinity (HSE, eV)	-6.059
Location of Valence Band Maximum	[0.075000, 0.075000]
Location of Conduction Band Minimum	[0.075000, 0.075000]

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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