FeTe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.654

Lattice Constant b (Å)

5.950

Space Group

P2

Formation Energy (eV/f.u.)

0.0524

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

82.610

17.603

0.000

yy

17.603

75.569

0.000

zz

0.000

0.000

29.871

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012737

-0.002967

0.000000

yy

-0.002967

0.013924

0.000000

zz

0.000000

0.000000

0.033477

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-FeTe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

71.818

78.510

1.093

Shear Modulus (N/m)

29.871

30.679

1.027

Poisson’s Ratio

0.213

0.237

1.114

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

48.346

48.245

1.093

Shear Modulus (N/m)

30.307

30.270

1.027

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.4125

Band Gap (HSE, eV)

0.6577

Ionization Energy (HSE, eV)

-5.105

Electron Affinity (HSE, eV)

-4.448

Effective Mass of Electron Max. (m0)

41.161

Effective Mass of Electron Min. (m0)

-2.567

Effective Mass of Hole Max. (m0)

284.102

Effective Mass of Hole Min. (m0)

-17.420

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.285714, 0.285714]

3.1 Global Band Structure (PBE)

../_images/3D_band-FeTe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-FeTe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Fe-FeTe2_P2_1^m.png ../_images/BAND_PDOS_Te-FeTe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-FeTe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-FeTe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-FeTe2_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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