PPdS - P2/c

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

5.696

Lattice Constant b (Å)

5.728

Space Group

P2/c

Formation Energy (eV/f.u.)

-0.4237

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

140.337

18.139

0.000

yy

18.139

140.337

0.000

zz

0.000

0.000

46.690

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007247

-0.000937

0.000000

yy

-0.000937

0.007247

0.000000

zz

0.000000

0.000000

0.021418

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PPdS_P2^c.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

117.515

137.992

1.174

Shear Modulus (N/m)

46.690

61.099

1.309

Poisson’s Ratio

0.129

0.258

2.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

79.238

79.238

1.174

Shear Modulus (N/m)

53.894

52.931

1.309

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.2470

Band Gap (HSE, eV)

2.1554

Ionization Energy (HSE, eV)

-6.472

Electron Affinity (HSE, eV)

-4.316

Effective Mass of Electron Max. (m0)

1.182

Effective Mass of Electron Min. (m0)

0.369

Effective Mass of Hole Max. (m0)

3.052

Effective Mass of Hole Min. (m0)

0.463

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-PPdS_P2^c.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PPdS_P2^c.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_P-PPdS_P2^c.png ../_images/BAND_PDOS_Pd-PPdS_P2^c.png ../_images/BAND_PDOS_S-PPdS_P2^c.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PPdS_P2^c.png

4. Optical Spectrums (HSE)

../_images/Optical-PPdS_P2^c.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PPdS_P2^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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