TlTe3Pt2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C3

Crystal System

Hexagonal

Lattice Constant a (Å)

7.771

Lattice Constant b (Å)

7.771

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.1290

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

63.256

20.067

0.000

yy

20.067

63.256

0.000

zz

0.000

0.000

21.595

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017578

-0.005576

0.000000

yy

-0.005576

0.017578

0.000000

zz

0.000000

0.000000

0.046307

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TlTe3Pt2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

56.890

56.891

1.000

Shear Modulus (N/m)

21.594

21.595

1.000

Poisson’s Ratio

0.317

0.317

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

41.662

41.662

1.000

Shear Modulus (N/m)

21.595

21.595

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.9785

Band Gap (HSE, eV)

1.5157

Ionization Energy (HSE, eV)

-4.972

Electron Affinity (HSE, eV)

-3.456

Effective Mass of Electron Max. (m0)

0.574

Effective Mass of Electron Min. (m0)

0.381

Effective Mass of Hole Max. (m0)

39.091

Effective Mass of Hole Min. (m0)

-1.513

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.368421, 0.368421]

3.1 Global Band Structure (PBE)

../_images/3D_band-TlTe3Pt2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TlTe3Pt2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Tl-TlTe3Pt2_P-3m1.png ../_images/BAND_PDOS_Te-TlTe3Pt2_P-3m1.png ../_images/BAND_PDOS_Pt-TlTe3Pt2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TlTe3Pt2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-TlTe3Pt2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TlTe3Pt2_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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