ZrS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.684

Lattice Constant b (Å)

6.378

Space Group

P2

Formation Energy (eV/f.u.)

-4.3851

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

80.966

15.604

0.000

yy

15.604

81.096

0.000

zz

0.000

0.000

32.273

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012827

-0.002468

0.000000

yy

-0.002468

0.012806

0.000000

zz

0.000000

0.000000

0.030986

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

77.395

78.089

1.009

Shear Modulus (N/m)

32.273

32.713

1.014

Poisson’s Ratio

0.192

0.199

1.035

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

48.317

48.317

1.009

Shear Modulus (N/m)

32.493

32.492

1.014

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1885

Band Gap (HSE, eV)

2.0140

Ionization Energy (HSE, eV)

-7.113

Electron Affinity (HSE, eV)

-5.099

Effective Mass of Electron Max. (m0)

2.030

Effective Mass of Electron Min. (m0)

0.314

Effective Mass of Hole Max. (m0)

5.645

Effective Mass of Hole Min. (m0)

0.326

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZrS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrS2_P2_1^m.png ../_images/BAND_PDOS_S-ZrS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrS2_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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