Nb3SBr7 - P3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3C7

Crystal System

Hexagonal

Lattice Constant a (Å)

7.146

Lattice Constant b (Å)

7.146

Space Group

P3m1

Formation Energy (eV/f.u.)

-10.0661

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

63.007

16.857

0.000

yy

16.857

63.007

0.000

zz

0.000

0.000

23.075

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017095

-0.004574

0.000000

yy

-0.004574

0.017095

0.000000

zz

0.000000

0.000000

0.043337

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Nb3SBr7_P3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

58.497

58.497

1.000

Shear Modulus (N/m)

23.075

23.075

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)

39.932

39.932

1.000

Shear Modulus (N/m)

23.075

23.075

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.8203

Band Gap (HSE, eV)

1.6609

Ionization Energy (HSE, eV)

-6.413

Electron Affinity (HSE, eV)

-4.752

Effective Mass of Electron Max. (m0)

2.483

Effective Mass of Electron Min. (m0)

1.921

Effective Mass of Hole Max. (m0)

5.237

Effective Mass of Hole Min. (m0)

3.089

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-Nb3SBr7_P3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Nb3SBr7_P3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Nb-Nb3SBr7_P3m1.png ../_images/BAND_PDOS_S-Nb3SBr7_P3m1.png ../_images/BAND_PDOS_Br-Nb3SBr7_P3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Nb3SBr7_P3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Nb3SBr7_P3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Nb3SBr7_P3m1.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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