BrTe2 - Pmn2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

4.042

Lattice Constant b (Å)

13.064

Space Group

Pmn2

Formation Energy (eV/f.u.)

-0.2685

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

44.033

4.067

0.000

yy

4.067

9.933

0.000

zz

0.000

0.000

5.096

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.023603

-0.009664

0.000000

yy

-0.009664

0.104631

0.000000

zz

0.000000

0.000000

0.196232

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BrTe2_Pmn2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

9.557

42.368

4.433

Shear Modulus (N/m)

5.096

6.777

1.330

Poisson’s Ratio

0.092

0.409

4.433

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

15.525

9.182

4.433

Shear Modulus (N/m)

8.277

5.817

1.330

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.9915

Band Gap (HSE, eV)

1.6523

Ionization Energy (HSE, eV)

-6.413

Electron Affinity (HSE, eV)

-4.761

Effective Mass of Electron Max. (m0)

10.339

Effective Mass of Electron Min. (m0)

0.537

Effective Mass of Hole Max. (m0)

1.729

Effective Mass of Hole Min. (m0)

0.899

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-BrTe2_Pmn2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BrTe2_Pmn2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Te-BrTe2_Pmn2_1.png ../_images/BAND_PDOS_Br-BrTe2_Pmn2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BrTe2_Pmn2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-BrTe2_Pmn2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BrTe2_Pmn2_1.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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