PdSe2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.716

Lattice Constant b (Å)

3.716

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.4654

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

57.345

16.909

0.000

yy

16.909

57.345

0.000

zz

0.000

0.000

20.218

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.019099

-0.005632

0.000000

yy

-0.005632

0.019099

0.000000

zz

0.000000

0.000000

0.049461

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PdSe2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

52.359

52.359

1.000

Shear Modulus (N/m)

20.218

20.218

1.000

Poisson’s Ratio

0.295

0.295

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

37.127

37.127

1.000

Shear Modulus (N/m)

20.218

20.218

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.6758

Band Gap (HSE, eV)

1.1191

Ionization Energy (HSE, eV)

-5.829

Electron Affinity (HSE, eV)

-4.719

Effective Mass of Electron Max. (m0)

0.232

Effective Mass of Electron Min. (m0)

0.226

Effective Mass of Hole Max. (m0)

6.972

Effective Mass of Hole Min. (m0)

0.311

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[-0.218750, -0.218750]

3.1 Global Band Structure (PBE)

../_images/3D_band-PdSe2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PdSe2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pd-PdSe2_P-3m1.png ../_images/BAND_PDOS_Se-PdSe2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PdSe2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-PdSe2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PdSe2_P-3m1.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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