CuTe2Br - P2

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1. Structure Summary

Last Updated

2022-12-09

Crystal Prototype

ABC2

Crystal System

Rectangular

Lattice Constant a (Å)

8.249

Lattice Constant b (Å)

5.161

Space Group

P2

Formation Energy (eV/f.u.)

0.4307

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

15.125

4.527

0.000

yy

4.527

12.372

0.000

zz

0.000

0.000

8.549

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.074247

-0.027168

0.000000

yy

-0.027168

0.090768

0.000000

zz

0.000000

0.000000

0.116973

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CuTe2Br_P2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

11.017

17.779

1.614

Shear Modulus (N/m)

4.559

8.549

1.875

Poisson’s Ratio

0.028

0.366

13.239

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

9.138

9.035

1.614

Shear Modulus (N/m)

6.580

5.947

1.875

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.9111

Band Gap (HSE, eV)

1.8520

Ionization Energy (HSE, eV)

-5.917

Electron Affinity (HSE, eV)

-4.065

Effective Mass of Electron Max. (m0)

3.165

Effective Mass of Electron Min. (m0)

1.132

Effective Mass of Hole Max. (m0)

59.122

Effective Mass of Hole Min. (m0)

1.128

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-CuTe2Br_P2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CuTe2Br_P2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cu-CuTe2Br_P2_1.png ../_images/BAND_PDOS_Te-CuTe2Br_P2_1.png ../_images/BAND_PDOS_Br-CuTe2Br_P2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CuTe2Br_P2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-CuTe2Br_P2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CuTe2Br_P2_1.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

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