ZnCl2 - P-4m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Square

Lattice Constant a (Å)

3.686

Lattice Constant b (Å)

3.686

Space Group

P-4m2

Formation Energy (eV/f.u.)

-3.4608

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

32.365

-2.413

0.000

yy

-2.413

32.365

0.000

zz

0.000

0.000

1.197

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.031070

0.002316

0.000000

yy

0.002316

0.031070

0.000000

zz

0.000000

0.000000

0.835422

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZnCl2_P-4m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

4.434

32.185

7.259

Shear Modulus (N/m)

1.197

17.389

14.527

Poisson’s Ratio

-0.075

0.852

-11.427

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

14.976

14.976

7.259

Shear Modulus (N/m)

9.293

2.240

14.527

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

4.2675

Band Gap (HSE, eV)

5.8219

Ionization Energy (HSE, eV)

-8.826

Electron Affinity (HSE, eV)

-3.004

Effective Mass of Electron Max. (m0)

306.721

Effective Mass of Electron Min. (m0)

-34.404

Effective Mass of Hole Max. (m0)

120.013

Effective Mass of Hole Min. (m0)

1.705

Location of Valence Band Maximum

[0.142857, 0.142857]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZnCl2_P-4m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZnCl2_P-4m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cl-ZnCl2_P-4m2.png ../_images/BAND_PDOS_Zn-ZnCl2_P-4m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZnCl2_P-4m2.png

4. Optical Spectrums (HSE)

../_images/Optical-ZnCl2_P-4m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZnCl2_P-4m2.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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