PbI2 - P-3m1

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

4.585

Lattice Constant b (Å)

4.585

Space Group

P-3m1

Formation Energy (eV/f.u.)

-1.5851

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

18.224

5.588

0.000

yy

5.588

18.224

0.000

zz

0.000

0.000

6.318

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.060567

-0.018572

0.000000

yy

-0.018572

0.060567

0.000000

zz

0.000000

0.000000

0.158278

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PbI2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

16.511

16.511

1.000

Shear Modulus (N/m)

6.318

6.318

1.000

Poisson’s Ratio

0.307

0.307

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

11.906

11.906

1.000

Shear Modulus (N/m)

6.318

6.318

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.5788

Band Gap (HSE, eV)

3.3359

Ionization Energy (HSE, eV)

-6.983

Electron Affinity (HSE, eV)

-3.647

Effective Mass of Electron Max. (m0)

1.448

Effective Mass of Electron Min. (m0)

0.327

Effective Mass of Hole Max. (m0)

0.280

Effective Mass of Hole Min. (m0)

0.279

Location of Valence Band Maximum

[-0.117647, -0.117647]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-PbI2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PbI2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_I-PbI2_P-3m1.png ../_images/BAND_PDOS_Pb-PbI2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PbI2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-PbI2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PbI2_P-3m1.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.