Te2Br - 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-Te2Br_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)

0.9520

Band Gap (HSE, eV)

1.6523

Ionization Energy (HSE, eV)

-6.413

Electron Affinity (HSE, eV)

-4.761

Effective Mass of Electron Max. (m0)

142.235

Effective Mass of Electron Min. (m0)

-13.214

Effective Mass of Hole Max. (m0)

2.112

Effective Mass of Hole Min. (m0)

0.789

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-Te2Br_Pmn2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Te2Br_Pmn2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Te-Te2Br_Pmn2_1.png ../_images/BAND_PDOS_Br-Te2Br_Pmn2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Te2Br_Pmn2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-Te2Br_Pmn2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Te2Br_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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