MgPSe3 - P-3¶
1. Structure Summary¶
Last Updated |
2022-12-09 |
Crystal Prototype |
ABC3 |
Crystal System |
Hexagonal |
Lattice Constant a (Å) |
6.407 |
Lattice Constant b (Å) |
6.407 |
Space Group |
P-3 |
Formation Energy (eV/f.u.) |
-2.8605 |
2. Mechanical Properties (PBE)¶
2.1 Stiffness Tensors¶
Cij (N/m) |
xx |
yy |
zz |
xx |
63.151 |
16.526 |
0.000 |
yy |
16.526 |
63.151 |
0.000 |
zz |
0.000 |
0.000 |
23.312 |
2.2 Compliance Tensors¶
Sij (m/N) |
xx |
yy |
zz |
xx |
0.016999 |
-0.004449 |
0.000000 |
yy |
-0.004449 |
0.016999 |
0.000000 |
zz |
0.000000 |
0.000000 |
0.042896 |
2.3 Orientation-Dependent Mechanical Properties¶
2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
58.826 |
58.826 |
1.000 |
Shear Modulus (N/m) |
23.312 |
23.312 |
1.000 |
Poisson’s Ratio |
0.262 |
0.262 |
1.000 |
2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
39.839 |
39.839 |
1.000 |
Shear Modulus (N/m) |
23.312 |
23.312 |
1.000 |
3. Fundmental Electronic Properties¶
Band Character |
Direct |
Band Gap (PBE, eV) |
2.0216 |
Band Gap (HSE, eV) |
2.9626 |
Ionization Energy (HSE, eV) |
-6.588 |
Electron Affinity (HSE, eV) |
-3.620 |
Effective Mass of Electron Max. (m0) |
0.501 |
Effective Mass of Electron Min. (m0) |
0.445 |
Effective Mass of Hole Max. (m0) |
0.639 |
Effective Mass of Hole Min. (m0) |
0.521 |
Location of Valence Band Maximum |
[0.333333, 0.333333] |
Location of Conduction Band Minimum |
[0.333333, 0.333333] |
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.