TeBiBr - P3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Hexagonal

Lattice Constant a (Å)

4.217

Lattice Constant b (Å)

4.217

Space Group

P3m1

Formation Energy (eV/f.u.)

-1.1232

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

34.344

8.278

0.000

yy

8.278

34.344

0.000

zz

0.000

0.000

13.033

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.030913

-0.007451

0.000000

yy

-0.007451

0.030913

0.000000

zz

0.000000

0.000000

0.076728

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TeBiBr_P3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

32.349

32.349

1.000

Shear Modulus (N/m)

13.033

13.033

1.000

Poisson’s Ratio

0.241

0.241

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

21.311

21.311

1.000

Shear Modulus (N/m)

13.033

13.033

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.8137

Band Gap (HSE, eV)

2.4179

Ionization Energy (HSE, eV)

-6.903

Electron Affinity (HSE, eV)

-4.491

Effective Mass of Electron Max. (m0)

6.886

Effective Mass of Electron Min. (m0)

0.541

Effective Mass of Hole Max. (m0)

2.222

Effective Mass of Hole Min. (m0)

1.993

Location of Valence Band Maximum

[-0.088235, -0.088235]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-TeBiBr_P3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TeBiBr_P3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Bi-TeBiBr_P3m1.png ../_images/BAND_PDOS_Br-TeBiBr_P3m1.png ../_images/BAND_PDOS_Te-TeBiBr_P3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TeBiBr_P3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-TeBiBr_P3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TeBiBr_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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