Al2Te3 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	A2B3
Crystal System	Rectangular
Lattice Constant a (Å)	7.159
Lattice Constant b (Å)	12.568
Space Group	P2
Formation Energy (eV/f.u.)	-1.7312

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	45.829	10.948	0.000
yy	10.948	31.589	0.000
zz	0.000	0.000	15.276

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.023790	-0.008245	0.000000
yy	-0.008245	0.034514	0.000000
zz	0.000000	0.000000	0.065462

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	28.974	42.035	1.451
Shear Modulus (N/m)	13.370	15.276	1.143
Poisson’s Ratio	0.214	0.347	1.621

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	24.828	23.915	1.451
Shear Modulus (N/m)	14.578	14.260	1.143

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	1.7448
Band Gap (HSE, eV)	2.4205
Ionization Energy (HSE, eV)	-5.250
Electron Affinity (HSE, eV)	-2.829
Effective Mass of Electron Max. (m₀)	2.309
Effective Mass of Electron Min. (m₀)	0.186
Effective Mass of Hole Max. (m₀)	4.322
Effective Mass of Hole Min. (m₀)	0.463
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)¶

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

../_images/BAND_PDOS_Al-Al2Te3_P2_1^c.png

../_images/BAND_PDOS_Te-Al2Te3_P2_1^c.png

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

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

../_images/phonon_BAND_LDOS-Al2Te3_P2_1^c.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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