PbIF - P4/nmm

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.221

Lattice Constant b (Å)

4.221

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-4.9419

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

45.864

11.004

0.000

yy

11.004

45.864

0.000

zz

0.000

0.000

16.364

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.023135

-0.005551

0.000000

yy

-0.005551

0.023135

0.000000

zz

0.000000

0.000000

0.061110

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PbIF_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

41.546

43.224

1.040

Shear Modulus (N/m)

16.364

17.430

1.065

Poisson’s Ratio

0.240

0.269

1.123

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

28.434

28.434

1.040

Shear Modulus (N/m)

16.897

16.880

1.065

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.2918

Band Gap (HSE, eV)

3.2246

Ionization Energy (HSE, eV)

-7.253

Electron Affinity (HSE, eV)

-4.028

Effective Mass of Electron Max. (m0)

34.650

Effective Mass of Electron Min. (m0)

-0.713

Effective Mass of Hole Max. (m0)

0.339

Effective Mass of Hole Min. (m0)

0.297

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-PbIF_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PbIF_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pb-PbIF_P4^nmm.png ../_images/BAND_PDOS_I-PbIF_P4^nmm.png ../_images/BAND_PDOS_F-PbIF_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PbIF_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-PbIF_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PbIF_P4^nmm.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.