Bi2Pb2Se5 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A2B2C5

Crystal System

Hexagonal

Lattice Constant a (Å)

4.190

Lattice Constant b (Å)

4.190

Space Group

P-3m1

Formation Energy (eV/f.u.)

-4.1584

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

118.889

31.142

0.000

yy

31.142

118.889

0.000

zz

0.000

0.000

43.873

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009031

-0.002366

0.000000

yy

-0.002366

0.009031

0.000000

zz

0.000000

0.000000

0.022793

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Bi2Pb2Se5_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

110.731

110.732

1.000

Shear Modulus (N/m)

43.873

43.873

1.000

Poisson’s Ratio

0.262

0.262

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

75.016

75.016

1.000

Shear Modulus (N/m)

43.873

43.873

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7540

Band Gap (HSE, eV)

1.1658

Ionization Energy (HSE, eV)

-6.121

Electron Affinity (HSE, eV)

-4.940

Effective Mass of Electron Max. (m0)

4.328

Effective Mass of Electron Min. (m0)

0.154

Effective Mass of Hole Max. (m0)

0.358

Effective Mass of Hole Min. (m0)

0.348

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-Bi2Pb2Se5_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Bi2Pb2Se5_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Bi-Bi2Pb2Se5_P-3m1.png ../_images/BAND_PDOS_Pb-Bi2Pb2Se5_P-3m1.png ../_images/BAND_PDOS_Se-Bi2Pb2Se5_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Bi2Pb2Se5_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Bi2Pb2Se5_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Bi2Pb2Se5_P-3m1.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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