Bi2Te2S - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C2

Crystal System

Hexagonal

Lattice Constant a (Å)

4.206

Lattice Constant b (Å)

4.206

Space Group

P-3m1

Formation Energy (eV/f.u.)

-1.1673

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

72.417

17.267

0.000

yy

17.267

72.417

0.000

zz

0.000

0.000

27.575

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014641

-0.003491

0.000000

yy

-0.003491

0.014641

0.000000

zz

0.000000

0.000000

0.036265

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Bi2Te2S_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

68.300

68.300

1.000

Shear Modulus (N/m)

27.575

27.575

1.000

Poisson’s Ratio

0.238

0.238

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

44.842

44.842

1.000

Shear Modulus (N/m)

27.575

27.575

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.9910

Band Gap (HSE, eV)

1.4522

Ionization Energy (HSE, eV)

-5.746

Electron Affinity (HSE, eV)

-4.294

Effective Mass of Electron Max. (m0)

5.311

Effective Mass of Electron Min. (m0)

0.391

Effective Mass of Hole Max. (m0)

0.102

Effective Mass of Hole Min. (m0)

0.090

Location of Valence Band Maximum

[0.058824, 0.058824]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-Bi2Te2S_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Bi2Te2S_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Bi-Bi2Te2S_P-3m1.png ../_images/BAND_PDOS_Te-Bi2Te2S_P-3m1.png ../_images/BAND_PDOS_S-Bi2Te2S_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Bi2Te2S_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Bi2Te2S_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Bi2Te2S_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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