BiClO - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

3.899

Lattice Constant b (Å)

3.899

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-3.2520

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

89.033

37.856

0.000

yy

37.856

89.033

0.000

zz

0.000

0.000

39.379

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.013710

-0.005830

0.000000

yy

-0.005830

0.013710

0.000000

zz

0.000000

0.000000

0.025394

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BiClO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

72.937

97.191

1.333

Shear Modulus (N/m)

25.588

39.379

1.539

Poisson’s Ratio

0.234

0.425

1.817

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

63.445

63.444

1.333

Shear Modulus (N/m)

32.484

31.020

1.539

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.7371

Band Gap (HSE, eV)

3.7465

Ionization Energy (HSE, eV)

-8.293

Electron Affinity (HSE, eV)

-4.547

Effective Mass of Electron Max. (m0)

41.798

Effective Mass of Electron Min. (m0)

0.384

Effective Mass of Hole Max. (m0)

0.462

Effective Mass of Hole Min. (m0)

0.436

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-BiClO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BiClO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Bi-BiClO_P4^nmm.png ../_images/BAND_PDOS_Cl-BiClO_P4^nmm.png ../_images/BAND_PDOS_O-BiClO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BiClO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-BiClO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BiClO_P4^nmm.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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