TlSbO3 - P-31m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC3

Crystal System

Hexagonal

Lattice Constant a (Å)

5.363

Lattice Constant b (Å)

5.363

Space Group

P-31m

Formation Energy (eV/f.u.)

-6.5598

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

93.459

34.777

0.000

yy

34.777

93.459

0.000

zz

0.000

0.000

29.341

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012420

-0.004621

0.000000

yy

-0.004621

0.012420

0.000000

zz

0.000000

0.000000

0.034082

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TlSbO3_P-31m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

80.518

80.518

1.000

Shear Modulus (N/m)

29.341

29.341

1.000

Poisson’s Ratio

0.372

0.372

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

64.118

64.118

1.000

Shear Modulus (N/m)

29.341

29.341

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.8073

Band Gap (HSE, eV)

3.8502

Ionization Energy (HSE, eV)

-6.260

Electron Affinity (HSE, eV)

-2.405

Effective Mass of Electron Max. (m0)

6.542

Effective Mass of Electron Min. (m0)

3.026

Effective Mass of Hole Max. (m0)

8.364

Effective Mass of Hole Min. (m0)

7.972

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-TlSbO3_P-31m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TlSbO3_P-31m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Tl-TlSbO3_P-31m.png ../_images/BAND_PDOS_Sb-TlSbO3_P-31m.png ../_images/BAND_PDOS_O-TlSbO3_P-31m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TlSbO3_P-31m.png

4. Optical Spectrums (HSE)

../_images/Optical-TlSbO3_P-31m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TlSbO3_P-31m.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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