MoO3 - P2¶
1. Structure Summary¶
Last Updated |
2022-12-09 |
Crystal Prototype |
AB3 |
Crystal System |
Rectangular |
Lattice Constant a (Å) |
3.685 |
Lattice Constant b (Å) |
3.889 |
Space Group |
P2 |
Formation Energy (eV/f.u.) |
-7.7095 |
2. Mechanical Properties (PBE)¶
2.1 Stiffness Tensors¶
Cij (N/m) |
xx |
yy |
zz |
xx |
145.777 |
23.976 |
0.000 |
yy |
23.976 |
108.247 |
0.000 |
zz |
0.000 |
0.000 |
44.437 |
2.2 Compliance Tensors¶
Sij (m/N) |
xx |
yy |
zz |
xx |
0.007119 |
-0.001577 |
0.000000 |
yy |
-0.001577 |
0.009587 |
0.000000 |
zz |
0.000000 |
0.000000 |
0.022504 |
2.3 Orientation-Dependent Mechanical Properties¶
2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
104.272 |
140.466 |
1.347 |
Shear Modulus (N/m) |
44.437 |
50.352 |
1.133 |
Poisson’s Ratio |
0.164 |
0.254 |
1.543 |
2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
75.494 |
73.785 |
1.347 |
Shear Modulus (N/m) |
47.977 |
47.210 |
1.133 |
3. Fundmental Electronic Properties¶
Band Character |
Indirect |
Band Gap (PBE, eV) |
1.7982 |
Band Gap (HSE, eV) |
3.2667 |
Ionization Energy (HSE, eV) |
-9.629 |
Electron Affinity (HSE, eV) |
-6.603 |
Effective Mass of Electron Max. (m0) |
12.347 |
Effective Mass of Electron Min. (m0) |
2.083 |
Effective Mass of Hole Max. (m0) |
4.271 |
Effective Mass of Hole Min. (m0) |
1.046 |
Location of Valence Band Maximum |
[0.428571, 0.428571] |
Location of Conduction Band Minimum |
[0.000000, 0.000000] |
3.1 Global Band Structure (PBE)¶
3.2 Band Structure and Density of States (PBE)¶
3.4 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¶
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