Te2Pd - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

4.010

Lattice Constant b (Å)

4.010

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.2877

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

35.322

8.181

0.000

yy

8.181

35.322

0.000

zz

0.000

0.000

13.571

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.029916

-0.006929

0.000000

yy

-0.006929

0.029916

0.000000

zz

0.000000

0.000000

0.073687

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Te2Pd_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

33.427

33.428

1.000

Shear Modulus (N/m)

13.570

13.571

1.000

Poisson’s Ratio

0.232

0.232

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

21.752

21.752

1.000

Shear Modulus (N/m)

13.571

13.571

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

-0.0204

Band Gap (HSE, eV)

0.5722

Ionization Energy (HSE, eV)

-4.852

Electron Affinity (HSE, eV)

-4.345

Effective Mass of Electron Max. (m0)

0.177

Effective Mass of Electron Min. (m0)

0.172

Effective Mass of Hole Max. (m0)

163.841

Effective Mass of Hole Min. (m0)

0.459

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.250000, 0.250000]

3.1 Global Band Structure (PBE)

../_images/3D_band-Te2Pd_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Te2Pd_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Te-Te2Pd_P-3m1.png ../_images/BAND_PDOS_Pd-Te2Pd_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Te2Pd_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Te2Pd_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Te2Pd_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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