ZrCl2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.412

Lattice Constant b (Å)

3.412

Space Group

P-6m2

Formation Energy (eV/f.u.)

-5.0859

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

84.124

13.711

0.000

yy

13.711

84.124

0.000

zz

0.000

0.000

35.207

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012212

-0.001990

0.000000

yy

-0.001990

0.012212

0.000000

zz

0.000000

0.000000

0.028403

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrCl2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

81.889

81.890

1.000

Shear Modulus (N/m)

35.206

35.207

1.000

Poisson’s Ratio

0.163

0.163

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

48.917

48.917

1.000

Shear Modulus (N/m)

35.207

35.207

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.9995

Band Gap (HSE, eV)

1.5885

Ionization Energy (HSE, eV)

-4.400

Electron Affinity (HSE, eV)

-2.887

Effective Mass of Electron Max. (m0)

5.115

Effective Mass of Electron Min. (m0)

0.860

Effective Mass of Hole Max. (m0)

15.564

Effective Mass of Hole Min. (m0)

1.577

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.095238, 0.095238]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZrCl2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrCl2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrCl2_P-6m2.png ../_images/BAND_PDOS_Cl-ZrCl2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrCl2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrCl2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrCl2_P-6m2.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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