ZrI2 - P2¶
1. Structure Summary¶
Last Updated |
2022-12-09 |
Crystal Prototype |
AB2 |
Crystal System |
Rectangular |
Lattice Constant a (Å) |
6.907 |
Lattice Constant b (Å) |
3.760 |
Space Group |
P2 |
Formation Energy (eV/f.u.) |
-2.3822 |
2. Mechanical Properties (PBE)¶
2.1 Stiffness Tensors¶
Cij (N/m) |
xx |
yy |
zz |
xx |
60.553 |
7.816 |
0.000 |
yy |
7.816 |
63.003 |
0.000 |
zz |
0.000 |
0.000 |
23.270 |
2.2 Compliance Tensors¶
Sij (m/N) |
xx |
yy |
zz |
xx |
0.016783 |
-0.002082 |
0.000000 |
yy |
-0.002082 |
0.016131 |
0.000000 |
zz |
0.000000 |
0.000000 |
0.042974 |
2.3 Orientation-Dependent Mechanical Properties¶
2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
55.714 |
61.994 |
1.113 |
Shear Modulus (N/m) |
23.270 |
26.970 |
1.159 |
Poisson’s Ratio |
0.124 |
0.198 |
1.599 |
2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
34.797 |
34.783 |
1.113 |
Shear Modulus (N/m) |
25.125 |
24.984 |
1.159 |
3. Fundmental Electronic Properties¶
Band Character |
Direct |
Band Gap (PBE, eV) |
0.4270 |
Band Gap (HSE, eV) |
0.9338 |
Ionization Energy (HSE, eV) |
-4.569 |
Electron Affinity (HSE, eV) |
-3.635 |
Effective Mass of Electron Max. (m0) |
5.275 |
Effective Mass of Electron Min. (m0) |
0.276 |
Effective Mass of Hole Max. (m0) |
37.037 |
Effective Mass of Hole Min. (m0) |
0.361 |
Location of Valence Band Maximum |
[0.500000, 0.500000] |
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¶
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.