TlPt2S3 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C3

Crystal System

Hexagonal

Lattice Constant a (Å)

7.150

Lattice Constant b (Å)

7.150

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.5442

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

77.891

23.757

0.000

yy

23.757

77.891

0.000

zz

0.000

0.000

27.067

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014155

-0.004317

0.000000

yy

-0.004317

0.014155

0.000000

zz

0.000000

0.000000

0.036945

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TlPt2S3_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

70.645

70.645

1.000

Shear Modulus (N/m)

27.067

27.067

1.000

Poisson’s Ratio

0.305

0.305

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

50.824

50.824

1.000

Shear Modulus (N/m)

27.067

27.067

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.6043

Band Gap (HSE, eV)

2.4333

Ionization Energy (HSE, eV)

-5.578

Electron Affinity (HSE, eV)

-3.144

Effective Mass of Electron Max. (m0)

73.504

Effective Mass of Electron Min. (m0)

-7.629

Effective Mass of Hole Max. (m0)

12.048

Effective Mass of Hole Min. (m0)

1.084

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-TlPt2S3_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TlPt2S3_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Tl-TlPt2S3_P-3m1.png ../_images/BAND_PDOS_Pt-TlPt2S3_P-3m1.png ../_images/BAND_PDOS_S-TlPt2S3_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TlPt2S3_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-TlPt2S3_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TlPt2S3_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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