ZrS3 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

5.181

Lattice Constant b (Å)

3.616

Space Group

P2

Formation Energy (eV/f.u.)

-4.6557

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

130.257

15.955

0.000

yy

15.955

84.079

0.000

zz

0.000

0.000

25.143

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007860

-0.001491

0.000000

yy

-0.001491

0.012177

0.000000

zz

0.000000

0.000000

0.039773

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrS3_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

69.039

127.229

1.843

Shear Modulus (N/m)

25.143

43.442

1.728

Poisson’s Ratio

0.122

0.405

3.308

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

61.562

58.639

1.843

Shear Modulus (N/m)

35.375

31.851

1.728

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.0880

Band Gap (HSE, eV)

1.9820

Ionization Energy (HSE, eV)

-6.628

Electron Affinity (HSE, eV)

-4.646

Effective Mass of Electron Max. (m0)

25.615

Effective Mass of Electron Min. (m0)

0.361

Effective Mass of Hole Max. (m0)

8.792

Effective Mass of Hole Min. (m0)

0.425

Location of Valence Band Maximum

[0.200000, 0.200000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZrS3_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrS3_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrS3_P2_1^m.png ../_images/BAND_PDOS_S-ZrS3_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrS3_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrS3_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrS3_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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