ZrS2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.682

Lattice Constant b (Å)

3.682

Space Group

P-3m1

Formation Energy (eV/f.u.)

-4.3850

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

80.537

16.222

0.000

yy

16.222

80.537

0.000

zz

0.000

0.000

32.157

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012942

-0.002607

0.000000

yy

-0.002607

0.012942

0.000000

zz

0.000000

0.000000

0.031097

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrS2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

77.269

77.270

1.000

Shear Modulus (N/m)

32.157

32.157

1.000

Poisson’s Ratio

0.201

0.201

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

48.380

48.380

1.000

Shear Modulus (N/m)

32.157

32.157

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1842

Band Gap (HSE, eV)

2.0101

Ionization Energy (HSE, eV)

-7.041

Electron Affinity (HSE, eV)

-5.104

Effective Mass of Electron Max. (m0)

0.974

Effective Mass of Electron Min. (m0)

0.763

Effective Mass of Hole Max. (m0)

5.459

Effective Mass of Hole Min. (m0)

0.248

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_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrS2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrS2_P-3m1.png ../_images/BAND_PDOS_S-ZrS2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrS2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrS2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrS2_P-3m1.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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