Sb4S5Cl2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A2B4C5

Crystal System

Rectangular

Lattice Constant a (Å)

9.390

Lattice Constant b (Å)

10.705

Space Group

P2

Formation Energy (eV/f.u.)

-3.8283

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

28.494

7.995

0.000

yy

7.995

13.095

0.000

zz

0.000

0.000

10.278

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.042350

-0.025856

0.000000

yy

-0.025856

0.092151

0.000000

zz

0.000000

0.000000

0.097295

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Sb4S5Cl2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

10.852

26.283

2.422

Shear Modulus (N/m)

5.370

10.278

1.914

Poisson’s Ratio

0.079

0.611

7.680

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

14.395

12.079

2.422

Shear Modulus (N/m)

8.339

7.054

1.914

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.1687

Band Gap (HSE, eV)

3.0099

Ionization Energy (HSE, eV)

-6.691

Electron Affinity (HSE, eV)

-3.681

Effective Mass of Electron Max. (m0)

10.141

Effective Mass of Electron Min. (m0)

0.331

Effective Mass of Hole Max. (m0)

6.879

Effective Mass of Hole Min. (m0)

3.085

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-Sb4S5Cl2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Sb4S5Cl2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sb-Sb4S5Cl2_P2_1^m.png ../_images/BAND_PDOS_S-Sb4S5Cl2_P2_1^m.png ../_images/BAND_PDOS_Cl-Sb4S5Cl2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Sb4S5Cl2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-Sb4S5Cl2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Sb4S5Cl2_P2_1^m.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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