PdS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.540

Lattice Constant b (Å)

6.132

Space Group

P2

Formation Energy (eV/f.u.)

-0.2849

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

68.782

20.428

0.000

yy

20.428

69.048

0.000

zz

0.000

0.000

24.633

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.015939

-0.004716

0.000000

yy

-0.004716

0.015878

0.000000

zz

0.000000

0.000000

0.040596

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PdS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

62.738

63.516

1.012

Shear Modulus (N/m)

24.243

24.633

1.016

Poisson’s Ratio

0.289

0.297

1.027

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

44.671

44.671

1.012

Shear Modulus (N/m)

24.438

24.437

1.016

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.2174

Band Gap (HSE, eV)

1.7959

Ionization Energy (HSE, eV)

-6.826

Electron Affinity (HSE, eV)

-5.031

Effective Mass of Electron Max. (m0)

2.778

Effective Mass of Electron Min. (m0)

0.749

Effective Mass of Hole Max. (m0)

8.020

Effective Mass of Hole Min. (m0)

0.132

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.250000, 0.250000]

3.1 Global Band Structure (PBE)

../_images/3D_band-PdS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PdS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pd-PdS2_P2_1^m.png ../_images/BAND_PDOS_S-PdS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PdS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-PdS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PdS2_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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