CdPS3 - P-3

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC3

Crystal System

Hexagonal

Lattice Constant a (Å)

6.210

Lattice Constant b (Å)

6.210

Space Group

P-3

Formation Energy (eV/f.u.)

-1.8045

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

62.023

20.831

0.000

yy

20.831

62.023

0.000

zz

0.000

0.000

20.596

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.018173

-0.006104

0.000000

yy

-0.006104

0.018173

0.000000

zz

0.000000

0.000000

0.048553

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CdPS3_P-3.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

55.027

55.027

1.000

Shear Modulus (N/m)

20.596

20.596

1.000

Poisson’s Ratio

0.336

0.336

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

41.427

41.427

1.000

Shear Modulus (N/m)

20.596

20.596

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.0410

Band Gap (HSE, eV)

3.1480

Ionization Energy (HSE, eV)

-6.863

Electron Affinity (HSE, eV)

-3.711

Effective Mass of Electron Max. (m0)

122.527

Effective Mass of Electron Min. (m0)

-12.702

Effective Mass of Hole Max. (m0)

29.743

Effective Mass of Hole Min. (m0)

8.914

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-CdPS3_P-3.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CdPS3_P-3.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cd-CdPS3_P-3.png ../_images/BAND_PDOS_P-CdPS3_P-3.png ../_images/BAND_PDOS_S-CdPS3_P-3.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CdPS3_P-3.png

4. Optical Spectrums (HSE)

../_images/Optical-CdPS3_P-3.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CdPS3_P-3.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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