ZrI2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

6.907

Lattice Constant b (Å)

3.760

Space Group

P2

Formation Energy (eV/f.u.)

-2.3822

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

60.553

7.816

0.000

yy

7.816

63.003

0.000

zz

0.000

0.000

23.270

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.016783

-0.002082

0.000000

yy

-0.002082

0.016131

0.000000

zz

0.000000

0.000000

0.042974

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrI2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

55.714

61.994

1.113

Shear Modulus (N/m)

23.270

26.970

1.159

Poisson’s Ratio

0.124

0.198

1.599

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

34.797

34.783

1.113

Shear Modulus (N/m)

25.125

24.984

1.159

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.4270

Band Gap (HSE, eV)

0.9338

Ionization Energy (HSE, eV)

-4.569

Electron Affinity (HSE, eV)

-3.635

Effective Mass of Electron Max. (m0)

5.275

Effective Mass of Electron Min. (m0)

0.276

Effective Mass of Hole Max. (m0)

37.037

Effective Mass of Hole Min. (m0)

0.361

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZrI2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrI2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_I-ZrI2_P2_1^m.png ../_images/BAND_PDOS_Zr-ZrI2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrI2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrI2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrI2_P2_1^m.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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