Al2Te3 - P2

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1. Structure Summary

Last Updated

2022-04-20

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

Cij (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

Sij (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

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

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)

../_images/3D_band-Al2Te3_P2_1^c.jpg

3.2 Band Structure and Density of States (PBE)

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

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)

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

4. Optical Spectrums (HSE)

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

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, R.-T. Wang, G. Tang, Y.-Y. Liang, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.

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