Pd3P2S8 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A2B3C8

Crystal System

Hexagonal

Lattice Constant a (Å)

6.860

Lattice Constant b (Å)

6.860

Space Group

P-3m1

Formation Energy (eV/f.u.)

-3.1270

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

21.638

5.589

0.000

yy

5.589

21.638

0.000

zz

0.000

0.000

8.025

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.049519

-0.012790

0.000000

yy

-0.012790

0.049519

0.000000

zz

0.000000

0.000000

0.124611

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Pd3P2S8_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

20.194

20.195

1.000

Shear Modulus (N/m)

8.024

8.025

1.000

Poisson’s Ratio

0.258

0.258

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

13.614

13.614

1.000

Shear Modulus (N/m)

8.025

8.025

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.8016

Band Gap (HSE, eV)

2.9453

Ionization Energy (HSE, eV)

-7.332

Electron Affinity (HSE, eV)

-4.382

Effective Mass of Electron Max. (m0)

0.566

Effective Mass of Electron Min. (m0)

0.563

Effective Mass of Hole Max. (m0)

21.975

Effective Mass of Hole Min. (m0)

3.089

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-Pd3P2S8_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Pd3P2S8_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_P-Pd3P2S8_P-3m1.png ../_images/BAND_PDOS_Pd-Pd3P2S8_P-3m1.png ../_images/BAND_PDOS_S-Pd3P2S8_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Pd3P2S8_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Pd3P2S8_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Pd3P2S8_P-3m1.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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