HfTe2 - P-3m1

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.967

Lattice Constant b (Å)

3.967

Space Group

P-3m1

Formation Energy (eV/f.u.)

-1.8660

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

58.848

7.456

0.000

yy

7.456

58.848

0.000

zz

0.000

0.000

25.696

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017270

-0.002188

0.000000

yy

-0.002188

0.017270

0.000000

zz

0.000000

0.000000

0.038917

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfTe2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

57.903

57.903

1.000

Shear Modulus (N/m)

25.696

25.696

1.000

Poisson’s Ratio

0.127

0.127

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

33.152

33.152

1.000

Shear Modulus (N/m)

25.696

25.696

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

-0.3482

Band Gap (HSE, eV)

0.0931

Ionization Energy (HSE, eV)

-4.706

Electron Affinity (HSE, eV)

-4.659

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-HfTe2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfTe2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfTe2_P-3m1.png ../_images/BAND_PDOS_Te-HfTe2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

../_images/Optical-HfTe2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfTe2_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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.