FeSe2 - P2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.387

Lattice Constant b (Å)

5.563

Space Group

P2

Formation Energy (eV/f.u.)

-0.6720

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

95.260

22.641

0.000

yy

22.641

93.762

0.000

zz

0.000

0.000

37.236

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011137

-0.002689

0.000000

yy

-0.002689

0.011315

0.000000

zz

0.000000

0.000000

0.026856

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-FeSe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

88.381

91.124

1.031

Shear Modulus (N/m)

35.933

37.236

1.036

Poisson’s Ratio

0.223

0.241

1.085

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

58.576

58.572

1.031

Shear Modulus (N/m)

36.585

36.573

1.036

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.5644

Band Gap (HSE, eV)

1.0606

Ionization Energy (HSE, eV)

-5.933

Electron Affinity (HSE, eV)

-4.873

Effective Mass of Electron Max. (m0)

196.320

Effective Mass of Electron Min. (m0)

-5.116

Effective Mass of Hole Max. (m0)

63.889

Effective Mass of Hole Min. (m0)

6.560

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-FeSe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-FeSe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Fe-FeSe2_P2_1^m.png ../_images/BAND_PDOS_Se-FeSe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-FeSe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-FeSe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-FeSe2_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.

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.