PbS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.855

Lattice Constant b (Å)

6.683

Space Group

P2

Formation Energy (eV/f.u.)

0.3355

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

49.908

15.511

0.000

yy

15.511

49.847

0.000

zz

0.000

0.000

17.168

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.022182

-0.006902

0.000000

yy

-0.006902

0.022209

0.000000

zz

0.000000

0.000000

0.058248

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PbS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

45.020

45.081

1.001

Shear Modulus (N/m)

17.168

17.183

1.001

Poisson’s Ratio

0.311

0.311

1.002

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

32.694

32.694

1.001

Shear Modulus (N/m)

17.176

17.176

1.001

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7093

Band Gap (HSE, eV)

1.3248

Ionization Energy (HSE, eV)

-7.365

Electron Affinity (HSE, eV)

-6.040

Effective Mass of Electron Max. (m0)

1.488

Effective Mass of Electron Min. (m0)

0.361

Effective Mass of Hole Max. (m0)

11.868

Effective Mass of Hole Min. (m0)

0.652

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-PbS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PbS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pb-PbS2_P2_1^m.png ../_images/BAND_PDOS_S-PbS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PbS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-PbS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PbS2_P2_1^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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