PbClF - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.036

Lattice Constant b (Å)

4.036

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-6.0500

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

51.641

16.980

0.000

yy

16.980

51.641

0.000

zz

0.000

0.000

18.581

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.021712

-0.007139

0.000000

yy

-0.007139

0.021712

0.000000

zz

0.000000

0.000000

0.053818

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PbClF_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

46.058

48.214

1.047

Shear Modulus (N/m)

17.330

18.581

1.072

Poisson’s Ratio

0.297

0.329

1.106

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

34.310

34.311

1.047

Shear Modulus (N/m)

17.956

17.934

1.072

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.4892

Band Gap (HSE, eV)

4.6054

Ionization Energy (HSE, eV)

-8.153

Electron Affinity (HSE, eV)

-3.548

Effective Mass of Electron Max. (m0)

0.866

Effective Mass of Electron Min. (m0)

0.517

Effective Mass of Hole Max. (m0)

0.574

Effective Mass of Hole Min. (m0)

0.546

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-PbClF_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PbClF_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pb-PbClF_P4^nmm.png ../_images/BAND_PDOS_Cl-PbClF_P4^nmm.png ../_images/BAND_PDOS_F-PbClF_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PbClF_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-PbClF_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PbClF_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.

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