PbS2 - P2¶
1. Structure Summary¶
Last Updated |
2022-12-09 |
Crystal Prototype |
AB2 |
Crystal System |
Rectangular |
Lattice Constant a (Å) |
3.855 |
Lattice Constant b (Å) |
6.683 |
Space Group |
P2 |
Formation Energy (eV/f.u.) |
0.3355 |
2. Mechanical Properties (PBE)¶
2.1 Stiffness Tensors¶
Cij (N/m) |
xx |
yy |
zz |
xx |
49.908 |
15.511 |
0.000 |
yy |
15.511 |
49.847 |
0.000 |
zz |
0.000 |
0.000 |
17.168 |
2.2 Compliance Tensors¶
Sij (m/N) |
xx |
yy |
zz |
xx |
0.022182 |
-0.006902 |
0.000000 |
yy |
-0.006902 |
0.022209 |
0.000000 |
zz |
0.000000 |
0.000000 |
0.058248 |
2.3 Orientation-Dependent Mechanical Properties¶
2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
45.020 |
45.081 |
1.001 |
Shear Modulus (N/m) |
17.168 |
17.183 |
1.001 |
Poisson’s Ratio |
0.311 |
0.311 |
1.002 |
2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
32.694 |
32.694 |
1.001 |
Shear Modulus (N/m) |
17.176 |
17.176 |
1.001 |
3. Fundmental Electronic Properties¶
Band Character |
Indirect |
Band Gap (PBE, eV) |
0.7093 |
Band Gap (HSE, eV) |
1.3248 |
Ionization Energy (HSE, eV) |
-7.365 |
Electron Affinity (HSE, eV) |
-6.040 |
Effective Mass of Electron Max. (m0) |
1.488 |
Effective Mass of Electron Min. (m0) |
0.361 |
Effective Mass of Hole Max. (m0) |
11.868 |
Effective Mass of Hole Min. (m0) |
0.652 |
Location of Valence Band Maximum |
[0.000000, 0.000000] |
Location of Conduction Band Minimum |
[0.500000, 0.500000] |
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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