PbSe2 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
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¶

C_ij (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¶

S_ij (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¶

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)¶

3.2 Band Structure and Density of States (PBE)¶

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)¶

4. Optical Spectrums (HSE)¶

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, 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¶

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