MoSe2 - P2

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1. Structure Summary

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	3.291
Lattice Constant b (Å)	5.960
Space Group	P2
Formation Energy (eV/f.u.)	-1.4127

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)	xx	yy	zz
xx	100.055	24.377	0.000
yy	24.377	114.626	0.000
zz	0.000	0.000	37.968

2.2 Compliance Tensors

Sij (m/N)	xx	yy	zz
xx	0.010541	-0.002242	0.000000
yy	-0.002242	0.009201	0.000000
zz	0.000000	0.000000	0.026338

2.3 Orientation-Dependent Mechanical Properties

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	94.238	108.687	1.153
Shear Modulus (N/m)	37.968	41.280	1.087
Poisson’s Ratio	0.213	0.268	1.262

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	65.859	65.539	1.153
Shear Modulus (N/m)	39.725	39.555	1.087

3. Fundmental Electronic Properties

Band Character	Indirect
Band Gap (PBE, eV)	0.0105
Band Gap (HSE, eV)	0.0833
Ionization Energy (HSE, eV)	-5.445
Electron Affinity (HSE, eV)	-5.361
Location of Valence Band Maximum	[0.066667, 0.066667]
Location of Conduction Band Minimum	[0.100000, 0.100000]

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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