Sb2Ge2Te5 - P-3m1¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	A2B2C5
Crystal System	Hexagonal
Lattice Constant a (Å)	4.168
Lattice Constant b (Å)	4.168
Space Group	P-3m1
Formation Energy (eV/f.u.)	-0.5171

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	124.608	37.537	0.000
yy	37.537	124.608	0.000
zz	0.000	0.000	43.536

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.008826	-0.002659	0.000000
yy	-0.002659	0.008826	0.000000
zz	0.000000	0.000000	0.022969

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	113.300	113.301	1.000
Shear Modulus (N/m)	43.535	43.536	1.000
Poisson’s Ratio	0.301	0.301	1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	81.073	81.073	1.000
Shear Modulus (N/m)	43.536	43.536	1.000

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	0.3447
Band Gap (HSE, eV)	0.4859
Ionization Energy (HSE, eV)	-5.198
Electron Affinity (HSE, eV)	-4.599
Effective Mass of Electron Max. (m₀)	5.815
Effective Mass of Electron Min. (m₀)	0.361
Effective Mass of Hole Max. (m₀)	1.426
Effective Mass of Hole Min. (m₀)	1.029
Location of Valence Band Maximum	[0.085714, 0.085714]
Location of Conduction Band Minimum	[0.000000, 0.000000]

3.1 Global Band Structure (PBE)¶

3.2 Band Structure and Density of States (PBE)¶

../_images/BAND_LDOS-Sb2Ge2Te5_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)¶

../_images/BAND_PDOS_Ge-Sb2Ge2Te5_P-3m1.png

../_images/BAND_PDOS_Sb-Sb2Ge2Te5_P-3m1.png

../_images/BAND_PDOS_Te-Sb2Ge2Te5_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

5. Phonon Spectrum and Density of States (PBE)¶

../_images/phonon_BAND_LDOS-Sb2Ge2Te5_P-3m1.png

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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