PbS - Aem2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Square

Lattice Constant a (Å)

5.945

Lattice Constant b (Å)

5.946

Space Group

Aem2

Formation Energy (eV/f.u.)

-0.8428

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

76.860

3.555

0.000

yy

3.555

76.860

0.000

zz

0.000

0.000

12.758

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.013039

-0.000603

0.000000

yy

-0.000603

0.013039

0.000000

zz

0.000000

0.000000

0.078382

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PbS_Aem2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

38.740

76.696

1.980

Shear Modulus (N/m)

12.758

36.652

2.873

Poisson’s Ratio

0.046

0.518

11.205

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

40.208

40.207

1.980

Shear Modulus (N/m)

24.705

18.928

2.873

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.6651

Band Gap (HSE, eV)

2.2869

Ionization Energy (HSE, eV)

-4.868

Electron Affinity (HSE, eV)

-2.581

Effective Mass of Electron Max. (m0)

0.213

Effective Mass of Electron Min. (m0)

0.155

Effective Mass of Hole Max. (m0)

7.280

Effective Mass of Hole Min. (m0)

0.153

Location of Valence Band Maximum

[0.409091, 0.409091]

Location of Conduction Band Minimum

[0.409091, 0.409091]

3.1 Global Band Structure (PBE)

../_images/3D_band-PbS_Aem2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PbS_Aem2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pb-PbS_Aem2.png ../_images/BAND_PDOS_S-PbS_Aem2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PbS_Aem2.png

4. Optical Spectrums (HSE)

../_images/Optical-PbS_Aem2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PbS_Aem2.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.