BaBrCl - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

4.895

Lattice Constant b (Å)

8.483

Space Group

P2

Formation Energy (eV/f.u.)

-3.8071

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

8.689

2.130

0.000

yy

2.130

8.533

0.000

zz

0.000

0.000

3.285

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.122589

-0.030601

0.000000

yy

-0.030601

0.124831

0.000000

zz

0.000000

0.000000

0.304414

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BaBrCl_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

8.011

8.173

1.020

Shear Modulus (N/m)

3.240

3.285

1.014

Poisson’s Ratio

0.241

0.250

1.037

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

5.370

5.370

1.020

Shear Modulus (N/m)

3.263

3.262

1.014

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

5.0750

Band Gap (HSE, eV)

6.2448

Ionization Energy (HSE, eV)

-8.144

Electron Affinity (HSE, eV)

-1.899

Effective Mass of Electron Max. (m0)

2.592

Effective Mass of Electron Min. (m0)

0.223

Effective Mass of Hole Max. (m0)

4.237

Effective Mass of Hole Min. (m0)

2.131

Location of Valence Band Maximum

[0.153846, 0.153846]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-BaBrCl_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BaBrCl_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ba-BaBrCl_P2_1^m.png ../_images/BAND_PDOS_Br-BaBrCl_P2_1^m.png ../_images/BAND_PDOS_Cl-BaBrCl_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BaBrCl_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-BaBrCl_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BaBrCl_P2_1^m.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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