HfSe3 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

5.351

Lattice Constant b (Å)

3.719

Space Group

P2

Formation Energy (eV/f.u.)

-2.0865

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

79.843

13.980

0.000

yy

13.980

115.764

0.000

zz

0.000

0.000

24.032

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012795

-0.001545

0.000000

yy

-0.001545

0.008825

0.000000

zz

0.000000

0.000000

0.041611

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfSe3_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

65.496

113.316

1.730

Shear Modulus (N/m)

24.032

40.469

1.684

Poisson’s Ratio

0.121

0.388

3.209

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

55.892

53.968

1.730

Shear Modulus (N/m)

32.972

30.156

1.684

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.3096

Band Gap (HSE, eV)

1.3994

Ionization Energy (HSE, eV)

-5.921

Electron Affinity (HSE, eV)

-4.866

Effective Mass of Electron Max. (m0)

1.496

Effective Mass of Electron Min. (m0)

0.241

Effective Mass of Hole Max. (m0)

10.379

Effective Mass of Hole Min. (m0)

0.159

Location of Valence Band Maximum

[0.200000, 0.200000]

Location of Conduction Band Minimum

[0.400000, 0.400000]

3.1 Global Band Structure (PBE)

../_images/3D_band-HfSe3_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfSe3_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfSe3_P2_1^m.png ../_images/BAND_PDOS_Se-HfSe3_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfSe3_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-HfSe3_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfSe3_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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