PtI2 - P2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

7.034

Lattice Constant b (Å)

8.333

Space Group

P2

Formation Energy (eV/f.u.)

1.0416

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

20.392

3.917

0.000

yy

3.917

8.998

0.000

zz

0.000

0.000

6.630

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.053514

-0.023295

0.000000

yy

-0.023295

0.121277

0.000000

zz

0.000000

0.000000

0.150830

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PtI2_P2_1^c.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

8.246

18.696

2.267

Shear Modulus (N/m)

4.517

6.630

1.468

Poisson’s Ratio

0.080

0.435

5.475

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

9.306

7.800

2.267

Shear Modulus (N/m)

6.010

5.373

1.468

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.4286

Band Gap (HSE, eV)

2.4794

Ionization Energy (HSE, eV)

-6.321

Electron Affinity (HSE, eV)

-3.842

Effective Mass of Electron Max. (m0)

24.579

Effective Mass of Electron Min. (m0)

0.310

Effective Mass of Hole Max. (m0)

302.177

Effective Mass of Hole Min. (m0)

-13.135

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-PtI2_P2_1^c.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PtI2_P2_1^c.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pt-PtI2_P2_1^c.png ../_images/BAND_PDOS_I-PtI2_P2_1^c.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PtI2_P2_1^c.png

4. Optical Spectrums (HSE)

../_images/Optical-PtI2_P2_1^c.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PtI2_P2_1^c.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.