PdSe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Square

Lattice Constant a (Å)

5.727

Lattice Constant b (Å)

5.907

Space Group

P2

Formation Energy (eV/f.u.)

-0.3208

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

35.694

0.481

0.000

yy

0.481

35.694

0.000

zz

0.000

0.000

19.864

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.028021

-0.000378

0.000000

yy

-0.000378

0.028021

0.000000

zz

0.000000

0.000000

0.050342

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PdSe2_P2_1^c.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

35.688

37.868

1.061

Shear Modulus (N/m)

17.606

19.864

1.128

Poisson’s Ratio

-0.047

0.013

-0.288

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

18.088

18.088

1.061

Shear Modulus (N/m)

18.735

18.667

1.128

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3676

Band Gap (HSE, eV)

2.1989

Ionization Energy (HSE, eV)

-6.063

Electron Affinity (HSE, eV)

-3.864

Effective Mass of Electron Max. (m0)

1.424

Effective Mass of Electron Min. (m0)

0.803

Effective Mass of Hole Max. (m0)

24.860

Effective Mass of Hole Min. (m0)

-1.041

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.272727, 0.272727]

3.1 Global Band Structure (PBE)

../_images/3D_band-PdSe2_P2_1^c.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PdSe2_P2_1^c.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pd-PdSe2_P2_1^c.png ../_images/BAND_PDOS_Se-PdSe2_P2_1^c.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PdSe2_P2_1^c.png

4. Optical Spectrums (HSE)

../_images/Optical-PdSe2_P2_1^c.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PdSe2_P2_1^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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