PdSe2 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Square
Lattice Constant a (Å)	5.727
Lattice Constant b (Å)	5.907
Space Group	P2
Formation Energy (eV/f.u.)	-0.3208

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	35.694	0.481	0.000
yy	0.481	35.694	0.000
zz	0.000	0.000	19.864

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.028021	-0.000378	0.000000
yy	-0.000378	0.028021	0.000000
zz	0.000000	0.000000	0.050342

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	35.688	37.868	1.061
Shear Modulus (N/m)	17.606	19.864	1.128
Poisson’s Ratio	-0.047	0.013	-0.288

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	18.088	18.088	1.061
Shear Modulus (N/m)	18.735	18.667	1.128

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	1.3676
Band Gap (HSE, eV)	2.1989
Ionization Energy (HSE, eV)	-6.063
Electron Affinity (HSE, eV)	-3.864
Effective Mass of Electron Max. (m₀)	1.424
Effective Mass of Electron Min. (m₀)	0.803
Effective Mass of Hole Max. (m₀)	24.860
Effective Mass of Hole Min. (m₀)	-1.041
Location of Valence Band Maximum	[0.333333, 0.333333]
Location of Conduction Band Minimum	[0.272727, 0.272727]

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_Pd-PdSe2_P2_1^c.png

../_images/BAND_PDOS_Se-PdSe2_P2_1^c.png

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

5. Phonon Spectrum and Density of States (PBE)¶

../_images/phonon_BAND_LDOS-PdSe2_P2_1^c.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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