InSe - P3m1

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.936

Lattice Constant b (Å)

3.936

Space Group

P3m1

Formation Energy (eV/f.u.)

-0.5226

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

55.189

16.567

0.000

yy

16.567

55.189

0.000

zz

0.000

0.000

19.311

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.019914

-0.005978

0.000000

yy

-0.005978

0.019914

0.000000

zz

0.000000

0.000000

0.051784

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-InSe_P3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

50.216

50.216

1.000

Shear Modulus (N/m)

19.311

19.311

1.000

Poisson’s Ratio

0.300

0.300

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

35.878

35.878

1.000

Shear Modulus (N/m)

19.311

19.311

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.0068

Band Gap (HSE, eV)

2.3309

Ionization Energy (HSE, eV)

-6.528

Electron Affinity (HSE, eV)

-4.207

Effective Mass of Electron Max. (m0)

5.572

Effective Mass of Electron Min. (m0)

0.595

Effective Mass of Hole Max. (m0)

1.092

Effective Mass of Hole Min. (m0)

1.066

Location of Valence Band Maximum

[0.142857, 0.142857]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-InSe_P3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-InSe_P3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_In-InSe_P3m1.png ../_images/BAND_PDOS_Se-InSe_P3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-InSe_P3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-InSe_P3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-InSe_P3m1.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.