PPdSe - P2/c

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

5.847

Lattice Constant b (Å)

5.903

Space Group

P2/c

Formation Energy (eV/f.u.)

-0.1982

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

112.120

14.149

0.000

yy

14.149

112.120

0.000

zz

0.000

0.000

43.582

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009063

-0.001144

0.000000

yy

-0.001144

0.009063

0.000000

zz

0.000000

0.000000

0.022945

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PPdSe_P2^c.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

103.134

110.334

1.070

Shear Modulus (N/m)

43.582

48.986

1.124

Poisson’s Ratio

0.126

0.183

1.452

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

63.135

63.135

1.070

Shear Modulus (N/m)

46.284

46.126

1.124

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1708

Band Gap (HSE, eV)

1.9904

Ionization Energy (HSE, eV)

-6.227

Electron Affinity (HSE, eV)

-4.236

Effective Mass of Electron Max. (m0)

0.516

Effective Mass of Electron Min. (m0)

0.182

Effective Mass of Hole Max. (m0)

26.150

Effective Mass of Hole Min. (m0)

2.553

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-PPdSe_P2^c.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PPdSe_P2^c.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_P-PPdSe_P2^c.png ../_images/BAND_PDOS_Pd-PPdSe_P2^c.png ../_images/BAND_PDOS_Se-PPdSe_P2^c.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PPdSe_P2^c.png

4. Optical Spectrums (HSE)

../_images/Optical-PPdSe_P2^c.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PPdSe_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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