PdSeO3 - P2

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1. Structure Summary

Last Updated

2022-04-20

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

Cij (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

Sij (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

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

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)

../_images/3D_band-PdSeO3_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

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

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)

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

4. Optical Spectrums (HSE)

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

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, R.-T. Wang, G. Tang, Y.-Y. Liang, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.

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