PdTe2 - P-3m1

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1. Structure Summary

Last Updated

2022-12-09

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

4.009

Lattice Constant b (Å)

4.009

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.2938

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

27.096

8.183

0.000

yy

8.183

27.096

0.000

zz

0.000

0.000

9.457

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.040610

-0.012264

0.000000

yy

-0.012264

0.040610

0.000000

zz

0.000000

0.000000

0.105742

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PdTe2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

24.625

24.626

1.000

Shear Modulus (N/m)

9.456

9.457

1.000

Poisson’s Ratio

0.302

0.302

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

17.639

17.640

1.000

Shear Modulus (N/m)

9.457

9.457

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.2139

Band Gap (HSE, eV)

0.5822

Ionization Energy (HSE, eV)

-4.799

Electron Affinity (HSE, eV)

-4.306

Effective Mass of Electron Max. (m0)

0.194

Effective Mass of Electron Min. (m0)

0.187

Effective Mass of Hole Max. (m0)

16.147

Effective Mass of Hole Min. (m0)

-0.476

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[-0.466667, -0.466667]

3.1 Global Band Structure (PBE)

../_images/3D_band-PdTe2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PdTe2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pd-PdTe2_P-3m1.png ../_images/BAND_PDOS_Te-PdTe2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PdTe2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-PdTe2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PdTe2_P-3m1.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

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