HfS3 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

5.059

Lattice Constant b (Å)

3.604

Space Group

P2

Formation Energy (eV/f.u.)

-3.0739

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

85.542

16.819

0.000

yy

16.819

133.342

0.000

zz

0.000

0.000

28.907

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011987

-0.001512

0.000000

yy

-0.001512

0.007690

0.000000

zz

0.000000

0.000000

0.034594

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfS3_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

75.758

130.035

1.716

Shear Modulus (N/m)

28.907

44.049

1.524

Poisson’s Ratio

0.126

0.356

2.823

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

63.131

60.047

1.716

Shear Modulus (N/m)

37.609

34.907

1.524

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.0769

Band Gap (HSE, eV)

1.9635

Ionization Energy (HSE, eV)

-6.653

Electron Affinity (HSE, eV)

-4.690

Effective Mass of Electron Max. (m0)

21.801

Effective Mass of Electron Min. (m0)

0.274

Effective Mass of Hole Max. (m0)

14.586

Effective Mass of Hole Min. (m0)

0.490

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-HfS3_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfS3_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfS3_P2_1^m.png ../_images/BAND_PDOS_S-HfS3_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfS3_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-HfS3_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfS3_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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