PdS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Square

Lattice Constant a (Å)

5.469

Lattice Constant b (Å)

5.571

Space Group

P2

Formation Energy (eV/f.u.)

-0.4183

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

55.891

2.425

0.000

yy

2.425

55.891

0.000

zz

0.000

0.000

23.935

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017926

-0.000778

0.000000

yy

-0.000778

0.017926

0.000000

zz

0.000000

0.000000

0.041780

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

52.579

55.786

1.061

Shear Modulus (N/m)

23.935

26.733

1.117

Poisson’s Ratio

0.043

0.098

2.267

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

29.158

29.158

1.061

Shear Modulus (N/m)

25.334

25.257

1.117

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1569

Band Gap (HSE, eV)

2.1844

Ionization Energy (HSE, eV)

-6.287

Electron Affinity (HSE, eV)

-4.103

Effective Mass of Electron Max. (m0)

1.203

Effective Mass of Electron Min. (m0)

0.851

Effective Mass of Hole Max. (m0)

3.601

Effective Mass of Hole Min. (m0)

0.422

Location of Valence Band Maximum

[0.400000, 0.400000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

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

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

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

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PdS2_P2_1^c.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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