InClO - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.575

Lattice Constant b (Å)

4.161

Space Group

Pmmn

Formation Energy (eV/f.u.)

-3.3478

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

95.351

29.736

0.000

yy

29.736

81.974

0.000

zz

0.000

0.000

34.818

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011825

-0.004290

0.000000

yy

-0.004290

0.013755

0.000000

zz

0.000000

0.000000

0.028721

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-InClO_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

72.701

88.815

1.222

Shear Modulus (N/m)

29.274

34.818

1.189

Poisson’s Ratio

0.255

0.363

1.422

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

59.199

58.820

1.222

Shear Modulus (N/m)

32.141

31.806

1.189

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.5996

Band Gap (HSE, eV)

3.9811

Ionization Energy (HSE, eV)

-8.740

Electron Affinity (HSE, eV)

-4.759

Effective Mass of Electron Max. (m0)

12.551

Effective Mass of Electron Min. (m0)

0.712

Effective Mass of Hole Max. (m0)

4.227

Effective Mass of Hole Min. (m0)

1.036

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-InClO_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-InClO_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_In-InClO_Pmmn.png ../_images/BAND_PDOS_Cl-InClO_Pmmn.png ../_images/BAND_PDOS_O-InClO_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-InClO_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-InClO_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-InClO_Pmmn.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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