PdSeO3 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC3
Crystal System	Rectangular
Lattice Constant a (Å)	3.903
Lattice Constant b (Å)	6.584
Space Group	P2
Formation Energy (eV/f.u.)	-2.9641

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	25.914	3.570	0.000
yy	3.570	24.869	0.000
zz	0.000	0.000	10.721

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.039368	-0.005651	0.000000
yy	-0.005651	0.041022	0.000000
zz	0.000000	0.000000	0.093275

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	24.377	25.402	1.042
Shear Modulus (N/m)	10.721	10.906	1.017
Poisson’s Ratio	0.138	0.149	1.083

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	14.481	14.474	1.042
Shear Modulus (N/m)	10.816	10.813	1.017

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	1.0895
Band Gap (HSE, eV)	2.8501
Ionization Energy (HSE, eV)	-6.542
Electron Affinity (HSE, eV)	-3.695
Effective Mass of Electron Max. (m₀)	6.057
Effective Mass of Electron Min. (m₀)	1.500
Effective Mass of Hole Max. (m₀)	53.929
Effective Mass of Hole Min. (m₀)	0.628
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)¶

../_images/BAND_PDOS_Pd-PdSeO3_P2_1^m.png

../_images/BAND_PDOS_Se-PdSeO3_P2_1^m.png

../_images/BAND_PDOS_O-PdSeO3_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-PdSeO3_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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