CdCl2 - P-1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.814

Lattice Constant b (Å)

3.810

Space Group

P-1

Formation Energy (eV/f.u.)

-3.1566

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

29.324

9.965

0.000

yy

9.965

29.324

0.000

zz

0.000

0.000

9.680

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.038554

-0.013102

0.000000

yy

-0.013102

0.038554

0.000000

zz

0.000000

0.000000

0.103306

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CdCl2_P-1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

25.938

25.939

1.000

Shear Modulus (N/m)

9.679

9.680

1.000

Poisson’s Ratio

0.340

0.340

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

19.645

19.645

1.000

Shear Modulus (N/m)

9.680

9.680

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

3.9357

Band Gap (HSE, eV)

5.3482

Ionization Energy (HSE, eV)

-8.930

Electron Affinity (HSE, eV)

-3.581

Effective Mass of Electron Max. (m0)

0.487

Effective Mass of Electron Min. (m0)

0.484

Effective Mass of Hole Max. (m0)

Effective Mass of Hole Min. (m0)

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-1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CdCl2_P-1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cd-CdCl2_P-1.png ../_images/BAND_PDOS_Cl-CdCl2_P-1.png

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

../_images/Optical-CdCl2_P-1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CdCl2_P-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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