HfS2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.645

Lattice Constant b (Å)

3.645

Space Group

P-3m1

Formation Energy (eV/f.u.)

-4.2201

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

81.844

14.850

0.000

yy

14.850

81.844

0.000

zz

0.000

0.000

33.497

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012634

-0.002292

0.000000

yy

-0.002292

0.012634

0.000000

zz

0.000000

0.000000

0.029853

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfS2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

79.150

79.150

1.000

Shear Modulus (N/m)

33.497

33.497

1.000

Poisson’s Ratio

0.181

0.181

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

48.347

48.347

1.000

Shear Modulus (N/m)

33.497

33.497

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3195

Band Gap (HSE, eV)

2.1348

Ionization Energy (HSE, eV)

-6.984

Electron Affinity (HSE, eV)

-4.929

Effective Mass of Electron Max. (m0)

1.624

Effective Mass of Electron Min. (m0)

1.033

Effective Mass of Hole Max. (m0)

11.265

Effective Mass of Hole Min. (m0)

0.223

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_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfS2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfS2_P-3m1.png ../_images/BAND_PDOS_S-HfS2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfS2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-HfS2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfS2_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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