CaPbI4 - P2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC4

Crystal System

Rectangular

Lattice Constant a (Å)

7.825

Lattice Constant b (Å)

4.461

Space Group

P2/m

Formation Energy (eV/f.u.)

-6.3351

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

15.015

3.944

0.000

yy

3.944

15.634

0.000

zz

0.000

0.000

5.152

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.071326

-0.017994

0.000000

yy

-0.017994

0.068502

0.000000

zz

0.000000

0.000000

0.194099

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CaPbI4_P2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

13.406

14.598

1.089

Shear Modulus (N/m)

5.152

5.688

1.104

Poisson’s Ratio

0.252

0.303

1.202

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

9.634

9.630

1.089

Shear Modulus (N/m)

5.421

5.407

1.104

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.0336

Band Gap (HSE, eV)

3.7866

Ionization Energy (HSE, eV)

-6.890

Electron Affinity (HSE, eV)

-3.104

Effective Mass of Electron Max. (m0)

4.261

Effective Mass of Electron Min. (m0)

0.132

Effective Mass of Hole Max. (m0)

0.478

Effective Mass of Hole Min. (m0)

0.422

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-CaPbI4_P2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CaPbI4_P2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ca-CaPbI4_P2^m.png ../_images/BAND_PDOS_Pb-CaPbI4_P2^m.png ../_images/BAND_PDOS_I-CaPbI4_P2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CaPbI4_P2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-CaPbI4_P2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CaPbI4_P2^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.

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