HfSe2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.765

Lattice Constant b (Å)

3.765

Space Group

P-3m1

Formation Energy (eV/f.u.)

-3.5415

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

74.485

14.650

0.000

yy

14.650

74.485

0.000

zz

0.000

0.000

29.917

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.013966

-0.002747

0.000000

yy

-0.002747

0.013966

0.000000

zz

0.000000

0.000000

0.033426

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfSe2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

71.603

71.604

1.000

Shear Modulus (N/m)

29.917

29.918

1.000

Poisson’s Ratio

0.197

0.197

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

44.568

44.567

1.000

Shear Modulus (N/m)

29.917

29.917

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.6130

Band Gap (HSE, eV)

1.3023

Ionization Energy (HSE, eV)

-6.059

Electron Affinity (HSE, eV)

-4.847

Effective Mass of Electron Max. (m0)

1.583

Effective Mass of Electron Min. (m0)

0.626

Effective Mass of Hole Max. (m0)

11.679

Effective Mass of Hole Min. (m0)

0.166

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-HfSe2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfSe2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfSe2_P-3m1.png ../_images/BAND_PDOS_Se-HfSe2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfSe2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-HfSe2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfSe2_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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