PPdSe - P2/c¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC
Crystal System	Square
Lattice Constant a (Å)	5.847
Lattice Constant b (Å)	5.903
Space Group	P2/c
Formation Energy (eV/f.u.)	-0.1982

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	112.120	14.149	0.000
yy	14.149	112.120	0.000
zz	0.000	0.000	43.582

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.009063	-0.001144	0.000000
yy	-0.001144	0.009063	0.000000
zz	0.000000	0.000000	0.022945

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	103.134	110.334	1.070
Shear Modulus (N/m)	43.582	48.986	1.124
Poisson’s Ratio	0.126	0.183	1.452

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	63.135	63.135	1.070
Shear Modulus (N/m)	46.284	46.126	1.124

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	1.1708
Band Gap (HSE, eV)	1.9904
Ionization Energy (HSE, eV)	-6.227
Electron Affinity (HSE, eV)	-4.236
Effective Mass of Electron Max. (m₀)	0.516
Effective Mass of Electron Min. (m₀)	0.182
Effective Mass of Hole Max. (m₀)	26.150
Effective Mass of Hole Min. (m₀)	2.553
Location of Valence Band Maximum	[0.500000, 0.500000]
Location of Conduction Band Minimum	[0.000000, 0.000000]

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)¶

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

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

../_images/phonon_BAND_LDOS-PPdSe_P2^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).

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