CdCl2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.868

Lattice Constant b (Å)

3.868

Space Group

P-3m1

Formation Energy (eV/f.u.)

-3.1588

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

32.225

10.916

0.000

yy

10.916

32.225

0.000

zz

0.000

0.000

10.654

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.035054

-0.011874

0.000000

yy

-0.011874

0.035054

0.000000

zz

0.000000

0.000000

0.093861

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CdCl2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

28.526

28.527

1.000

Shear Modulus (N/m)

10.654

10.655

1.000

Poisson’s Ratio

0.339

0.339

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

21.571

21.571

1.000

Shear Modulus (N/m)

10.654

10.654

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

3.8896

Band Gap (HSE, eV)

5.2996

Ionization Energy (HSE, eV)

-8.941

Electron Affinity (HSE, eV)

-3.694

Effective Mass of Electron Max. (m0)

0.521

Effective Mass of Electron Min. (m0)

0.475

Effective Mass of Hole Max. (m0)

12.242

Effective Mass of Hole Min. (m0)

5.377

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-CdCl2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CdCl2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cd-CdCl2_P-3m1.png ../_images/BAND_PDOS_Cl-CdCl2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CdCl2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-CdCl2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CdCl2_P-3m1.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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