BiTeCl - P3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Hexagonal

Lattice Constant a (Å)

4.309

Lattice Constant b (Å)

4.309

Space Group

P3m1

Formation Energy (eV/f.u.)

-0.9381

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

30.344

6.421

0.000

yy

6.421

30.344

0.000

zz

0.000

0.000

11.962

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.034500

-0.007300

0.000000

yy

-0.007300

0.034500

0.000000

zz

0.000000

0.000000

0.083598

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BiTeCl_P3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

28.985

28.986

1.000

Shear Modulus (N/m)

11.961

11.962

1.000

Poisson’s Ratio

0.212

0.212

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

18.383

18.383

1.000

Shear Modulus (N/m)

11.962

11.962

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.8826

Band Gap (HSE, eV)

2.3207

Ionization Energy (HSE, eV)

-7.305

Electron Affinity (HSE, eV)

-4.984

Effective Mass of Electron Max. (m0)

0.179

Effective Mass of Electron Min. (m0)

0.178

Effective Mass of Hole Max. (m0)

0.915

Effective Mass of Hole Min. (m0)

0.868

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-BiTeCl_P3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BiTeCl_P3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Bi-BiTeCl_P3m1.png ../_images/BAND_PDOS_Te-BiTeCl_P3m1.png ../_images/BAND_PDOS_Cl-BiTeCl_P3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BiTeCl_P3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-BiTeCl_P3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BiTeCl_P3m1.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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