CuSe2Cl - P2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC2

Crystal System

Rectangular

Lattice Constant a (Å)

7.624

Lattice Constant b (Å)

4.930

Space Group

P2

Formation Energy (eV/f.u.)

-0.4488

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

15.413

3.445

0.000

yy

3.445

14.481

0.000

zz

0.000

0.000

9.385

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.068524

-0.016302

0.000000

yy

-0.016302

0.072934

0.000000

zz

0.000000

0.000000

0.106553

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CuSe2Cl_P2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

13.711

18.594

1.356

Shear Modulus (N/m)

5.745

9.385

1.634

Poisson’s Ratio

-0.011

0.238

-22.264

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

9.196

9.187

1.356

Shear Modulus (N/m)

7.568

7.127

1.634

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7754

Band Gap (HSE, eV)

1.7666

Ionization Energy (HSE, eV)

-6.416

Electron Affinity (HSE, eV)

-4.649

Effective Mass of Electron Max. (m0)

92.109

Effective Mass of Electron Min. (m0)

-4.682

Effective Mass of Hole Max. (m0)

52.600

Effective Mass of Hole Min. (m0)

0.165

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-CuSe2Cl_P2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CuSe2Cl_P2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cu-CuSe2Cl_P2_1.png ../_images/BAND_PDOS_Se-CuSe2Cl_P2_1.png ../_images/BAND_PDOS_Cl-CuSe2Cl_P2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CuSe2Cl_P2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-CuSe2Cl_P2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CuSe2Cl_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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.