TlF - Pbcm¶
1. Structure Summary¶
Last Updated |
2022-12-09 |
Crystal Prototype |
AB |
Crystal System |
Rectangular |
Lattice Constant a (Å) |
5.279 |
Lattice Constant b (Å) |
5.802 |
Space Group |
Pbcm |
Formation Energy (eV/f.u.) |
-4.6174 |
2. Mechanical Properties (PBE)¶
2.1 Stiffness Tensors¶
Cij (N/m) |
xx |
yy |
zz |
xx |
18.065 |
7.070 |
0.000 |
yy |
7.070 |
5.544 |
0.000 |
zz |
0.000 |
0.000 |
5.769 |
2.2 Compliance Tensors¶
Sij (m/N) |
xx |
yy |
zz |
xx |
0.110510 |
-0.140928 |
0.000000 |
yy |
-0.140928 |
0.360094 |
0.000000 |
zz |
0.000000 |
0.000000 |
0.173340 |
2.3 Orientation-Dependent Mechanical Properties¶
2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
2.777 |
15.714 |
5.658 |
Shear Modulus (N/m) |
1.329 |
5.769 |
4.341 |
Poisson’s Ratio |
-0.043 |
1.275 |
-29.602 |
2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
9.437 |
5.298 |
5.658 |
Shear Modulus (N/m) |
4.068 |
2.160 |
4.341 |
3. Fundmental Electronic Properties¶
Band Character |
Indirect |
Band Gap (PBE, eV) |
3.8635 |
Band Gap (HSE, eV) |
4.8709 |
Ionization Energy (HSE, eV) |
-6.502 |
Electron Affinity (HSE, eV) |
-1.631 |
Effective Mass of Electron Max. (m0) |
66.210 |
Effective Mass of Electron Min. (m0) |
-7.752 |
Effective Mass of Hole Max. (m0) |
6.676 |
Effective Mass of Hole Min. (m0) |
0.628 |
Location of Valence Band Maximum |
[0.400000, 0.400000] |
Location of Conduction Band Minimum |
[0.458333, 0.458333] |
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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