HfS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.647

Lattice Constant b (Å)

6.314

Space Group

P2

Formation Energy (eV/f.u.)

-4.2201

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

81.475

14.868

0.000

yy

14.868

81.602

0.000

zz

0.000

0.000

33.200

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012696

-0.002313

0.000000

yy

-0.002313

0.012676

0.000000

zz

0.000000

0.000000

0.030120

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

78.633

78.889

1.003

Shear Modulus (N/m)

33.200

33.335

1.004

Poisson’s Ratio

0.182

0.184

1.012

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

48.203

48.203

1.003

Shear Modulus (N/m)

33.268

33.267

1.004

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3214

Band Gap (HSE, eV)

2.1363

Ionization Energy (HSE, eV)

-7.057

Electron Affinity (HSE, eV)

-4.921

Effective Mass of Electron Max. (m0)

2.459

Effective Mass of Electron Min. (m0)

0.260

Effective Mass of Hole Max. (m0)

28.845

Effective Mass of Hole Min. (m0)

0.298

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-HfS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfS2_P2_1^m.png ../_images/BAND_PDOS_S-HfS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-HfS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfS2_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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