CuSe2Br - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC2

Crystal System

Rectangular

Lattice Constant a (Å)

7.745

Lattice Constant b (Å)

4.931

Space Group

P2

Formation Energy (eV/f.u.)

0.0541

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

15.131

3.703

0.000

yy

3.703

14.792

0.000

zz

0.000

0.000

8.704

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.070403

-0.017624

0.000000

yy

-0.017624

0.072016

0.000000

zz

0.000000

0.000000

0.114890

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CuSe2Br_P2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

13.886

18.016

1.297

Shear Modulus (N/m)

5.628

8.704

1.546

Poisson’s Ratio

0.035

0.250

7.201

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

9.332

9.331

1.297

Shear Modulus (N/m)

7.167

6.836

1.546

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.8104

Band Gap (HSE, eV)

1.7568

Ionization Energy (HSE, eV)

-6.391

Electron Affinity (HSE, eV)

-4.634

Effective Mass of Electron Max. (m0)

123.687

Effective Mass of Electron Min. (m0)

-11.289

Effective Mass of Hole Max. (m0)

455.195

Effective Mass of Hole Min. (m0)

-53.030

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-CuSe2Br_P2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CuSe2Br_P2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cu-CuSe2Br_P2_1.png ../_images/BAND_PDOS_Se-CuSe2Br_P2_1.png ../_images/BAND_PDOS_Br-CuSe2Br_P2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CuSe2Br_P2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-CuSe2Br_P2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CuSe2Br_P2_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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