TlPd2Se3 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C3

Crystal System

Hexagonal

Lattice Constant a (Å)

7.267

Lattice Constant b (Å)

7.267

Space Group

P-3m1

Formation Energy (eV/f.u.)

-1.5693

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

42.387

13.848

0.000

yy

13.848

42.387

0.000

zz

0.000

0.000

14.269

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.026411

-0.008629

0.000000

yy

-0.008629

0.026411

0.000000

zz

0.000000

0.000000

0.070082

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TlPd2Se3_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

37.862

37.863

1.000

Shear Modulus (N/m)

14.269

14.269

1.000

Poisson’s Ratio

0.327

0.327

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

28.117

28.117

1.000

Shear Modulus (N/m)

14.269

14.269

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.8930

Band Gap (HSE, eV)

1.4898

Ionization Energy (HSE, eV)

-5.166

Electron Affinity (HSE, eV)

-3.676

Effective Mass of Electron Max. (m0)

0.496

Effective Mass of Electron Min. (m0)

0.267

Effective Mass of Hole Max. (m0)

0.735

Effective Mass of Hole Min. (m0)

0.412

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-TlPd2Se3_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TlPd2Se3_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Tl-TlPd2Se3_P-3m1.png ../_images/BAND_PDOS_Pd-TlPd2Se3_P-3m1.png ../_images/BAND_PDOS_Se-TlPd2Se3_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TlPd2Se3_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-TlPd2Se3_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TlPd2Se3_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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