LiBiO2 - Pbcm¶
1. Structure Summary¶
Last Updated |
2022-12-09 |
Crystal Prototype |
ABC2 |
Crystal System |
Rectangular |
Lattice Constant a (Å) |
4.687 |
Lattice Constant b (Å) |
5.415 |
Space Group |
Pbcm |
Formation Energy (eV/f.u.) |
-5.3320 |
2. Mechanical Properties (PBE)¶
2.1 Stiffness Tensors¶
Cij (N/m) |
xx |
yy |
zz |
xx |
135.399 |
34.484 |
0.000 |
yy |
34.484 |
70.664 |
0.000 |
zz |
0.000 |
0.000 |
19.416 |
2.2 Compliance Tensors¶
Sij (m/N) |
xx |
yy |
zz |
xx |
0.008434 |
-0.004116 |
0.000000 |
yy |
-0.004116 |
0.016160 |
0.000000 |
zz |
0.000000 |
0.000000 |
0.051504 |
2.3 Orientation-Dependent Mechanical Properties¶
2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
56.290 |
118.571 |
2.106 |
Shear Modulus (N/m) |
19.416 |
30.465 |
1.569 |
Poisson’s Ratio |
0.255 |
0.549 |
2.157 |
2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
68.758 |
61.116 |
2.106 |
Shear Modulus (N/m) |
26.845 |
23.717 |
1.569 |
3. Fundmental Electronic Properties¶
Band Character |
Direct |
Band Gap (PBE, eV) |
2.5076 |
Band Gap (HSE, eV) |
3.5705 |
Ionization Energy (HSE, eV) |
-5.771 |
Electron Affinity (HSE, eV) |
-2.201 |
Effective Mass of Electron Max. (m0) |
0.330 |
Effective Mass of Electron Min. (m0) |
0.182 |
Effective Mass of Hole Max. (m0) |
2.895 |
Effective Mass of Hole Min. (m0) |
0.485 |
Location of Valence Band Maximum |
[0.384615, 0.384615] |
Location of Conduction Band Minimum |
[0.384615, 0.384615] |
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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