Bi2Pb2Se5 - P-3m1¶

1. Structure Summary¶

Last Updated	2022-12-09
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¶

C_ij (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¶

S_ij (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¶

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)¶

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)¶

4. Optical Spectrums (HSE)¶

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, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

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.