Ta3SBr7 - Cm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3C7

Crystal System

Hexagonal

Lattice Constant a (Å)

7.060

Lattice Constant b (Å)

7.060

Space Group

Cm

Formation Energy (eV/f.u.)

-7.5759

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

69.804

18.696

0.000

yy

18.696

69.804

0.000

zz

0.000

0.000

25.554

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.015433

-0.004133

0.000000

yy

-0.004133

0.015433

0.000000

zz

0.000000

0.000000

0.039133

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Ta3SBr7_Cm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

64.797

64.797

1.000

Shear Modulus (N/m)

25.554

25.554

1.000

Poisson’s Ratio

0.268

0.268

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

44.250

44.250

1.000

Shear Modulus (N/m)

25.554

25.554

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.8570

Band Gap (HSE, eV)

1.6326

Ionization Energy (HSE, eV)

-6.009

Electron Affinity (HSE, eV)

-4.375

Effective Mass of Electron Max. (m0)

1.928

Effective Mass of Electron Min. (m0)

1.866

Effective Mass of Hole Max. (m0)

20.001

Effective Mass of Hole Min. (m0)

2.997

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-Ta3SBr7_Cm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Ta3SBr7_Cm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-Ta3SBr7_Cm.png ../_images/BAND_PDOS_S-Ta3SBr7_Cm.png ../_images/BAND_PDOS_Ta-Ta3SBr7_Cm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Ta3SBr7_Cm.png

4. Optical Spectrums (HSE)

../_images/Optical-Ta3SBr7_Cm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Ta3SBr7_Cm.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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