PbSe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.993

Lattice Constant b (Å)

6.931

Space Group

P2

Formation Energy (eV/f.u.)

0.1681

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

41.082

16.672

0.000

yy

16.672

42.682

0.000

zz

0.000

0.000

13.197

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.028927

-0.011299

0.000000

yy

-0.011299

0.027843

0.000000

zz

0.000000

0.000000

0.075775

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PbSe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

34.570

36.490

1.056

Shear Modulus (N/m)

12.600

13.197

1.047

Poisson’s Ratio

0.378

0.406

1.074

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

29.277

29.264

1.056

Shear Modulus (N/m)

12.901

12.891

1.047

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.1081

Band Gap (HSE, eV)

0.5584

Ionization Energy (HSE, eV)

-6.548

Electron Affinity (HSE, eV)

-5.990

Effective Mass of Electron Max. (m0)

0.771

Effective Mass of Electron Min. (m0)

0.270

Effective Mass of Hole Max. (m0)

11.813

Effective Mass of Hole Min. (m0)

0.496

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-PbSe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PbSe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pb-PbSe2_P2_1^m.png ../_images/BAND_PDOS_Se-PbSe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PbSe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-PbSe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PbSe2_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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