AuClO2 - P222

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC2

Crystal System

Rectangular

Lattice Constant a (Å)

7.330

Lattice Constant b (Å)

3.925

Space Group

P222

Formation Energy (eV/f.u.)

1.1882

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

56.233

3.763

0.000

yy

3.763

7.105

0.000

zz

0.000

0.000

4.592

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.018437

-0.009765

0.000000

yy

-0.009765

0.145918

0.000000

zz

0.000000

0.000000

0.217770

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-AuClO2_P222_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

6.853

54.240

7.915

Shear Modulus (N/m)

4.592

5.438

1.184

Poisson’s Ratio

0.067

0.530

7.915

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

17.716

6.905

7.915

Shear Modulus (N/m)

9.272

4.979

1.184

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.0102

Band Gap (HSE, eV)

1.9751

Ionization Energy (HSE, eV)

-7.568

Electron Affinity (HSE, eV)

-5.592

Effective Mass of Electron Max. (m0)

54.404

Effective Mass of Electron Min. (m0)

-1.407

Effective Mass of Hole Max. (m0)

109.923

Effective Mass of Hole Min. (m0)

-8.733

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-AuClO2_P222_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-AuClO2_P222_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Au-AuClO2_P222_1.png ../_images/BAND_PDOS_Cl-AuClO2_P222_1.png ../_images/BAND_PDOS_O-AuClO2_P222_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-AuClO2_P222_1.png

4. Optical Spectrums (HSE)

../_images/Optical-AuClO2_P222_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-AuClO2_P222_1.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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