CdPS3 - C2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC3

Crystal System

Rectangular

Lattice Constant a (Å)

6.209

Lattice Constant b (Å)

10.753

Space Group

C2/m

Formation Energy (eV/f.u.)

-1.8046

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

61.678

21.295

0.000

yy

21.295

62.159

0.000

zz

0.000

0.000

20.233

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.018388

-0.006300

0.000000

yy

-0.006300

0.018246

0.000000

zz

0.000000

0.000000

0.049424

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CdPS3_C2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

54.373

54.807

1.008

Shear Modulus (N/m)

20.233

20.311

1.004

Poisson’s Ratio

0.343

0.346

1.010

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

41.607

41.606

1.008

Shear Modulus (N/m)

20.272

20.272

1.004

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.0413

Band Gap (HSE, eV)

3.1513

Ionization Energy (HSE, eV)

-6.863

Electron Affinity (HSE, eV)

-3.710

Effective Mass of Electron Max. (m0)

77.977

Effective Mass of Electron Min. (m0)

-6.929

Effective Mass of Hole Max. (m0)

23.758

Effective Mass of Hole Min. (m0)

-1.173

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_C2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CdPS3_C2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cd-CdPS3_C2^m.png ../_images/BAND_PDOS_P-CdPS3_C2^m.png ../_images/BAND_PDOS_S-CdPS3_C2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CdPS3_C2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-CdPS3_C2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CdPS3_C2^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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