HfTe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.966

Lattice Constant b (Å)

6.930

Space Group

P2

Formation Energy (eV/f.u.)

-1.8694

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

58.797

8.249

0.000

yy

8.249

58.200

0.000

zz

0.000

0.000

20.061

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017353

-0.002459

0.000000

yy

-0.002459

0.017531

0.000000

zz

0.000000

0.000000

0.049848

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfTe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

50.116

57.628

1.150

Shear Modulus (N/m)

20.061

25.124

1.252

Poisson’s Ratio

0.140

0.249

1.776

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

33.374

33.373

1.150

Shear Modulus (N/m)

22.593

22.309

1.252

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

-0.2484

Band Gap (HSE, eV)

0.1326

Ionization Energy (HSE, eV)

-4.817

Electron Affinity (HSE, eV)

-4.684

Effective Mass of Electron Max. (m0)

8.345

Effective Mass of Electron Min. (m0)

-0.593

Effective Mass of Hole Max. (m0)

8.909

Effective Mass of Hole Min. (m0)

0.151

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-HfTe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfTe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfTe2_P2_1^m.png ../_images/BAND_PDOS_Te-HfTe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfTe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-HfTe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfTe2_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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