HfTeSe4 - P2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC4

Crystal System

Rectangular

Lattice Constant a (Å)

3.808

Lattice Constant b (Å)

6.762

Space Group

P2/m

Formation Energy (eV/f.u.)

-3.1591

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

75.176

16.757

0.000

yy

16.757

75.425

0.000

zz

0.000

0.000

26.278

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.013995

-0.003109

0.000000

yy

-0.003109

0.013949

0.000000

zz

0.000000

0.000000

0.038055

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfTeSe4_P2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

66.911

71.690

1.071

Shear Modulus (N/m)

26.278

29.272

1.114

Poisson’s Ratio

0.222

0.273

1.229

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

46.029

46.029

1.071

Shear Modulus (N/m)

27.775

27.694

1.114

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1404

Band Gap (HSE, eV)

1.6290

Ionization Energy (HSE, eV)

-5.961

Electron Affinity (HSE, eV)

-4.334

Effective Mass of Electron Max. (m0)

1.877

Effective Mass of Electron Min. (m0)

0.217

Effective Mass of Hole Max. (m0)

1.397

Effective Mass of Hole Min. (m0)

0.197

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-HfTeSe4_P2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfTeSe4_P2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfTeSe4_P2^m.png ../_images/BAND_PDOS_Se-HfTeSe4_P2^m.png ../_images/BAND_PDOS_Te-HfTeSe4_P2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfTeSe4_P2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-HfTeSe4_P2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfTeSe4_P2^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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