YIO - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

3.939

Lattice Constant b (Å)

3.939

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-8.2393

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

116.805

19.671

0.000

yy

19.671

116.805

0.000

zz

0.000

0.000

41.926

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008811

-0.001484

0.000000

yy

-0.001484

0.008811

0.000000

zz

0.000000

0.000000

0.023852

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-YIO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

103.880

113.492

1.093

Shear Modulus (N/m)

41.926

48.567

1.158

Poisson’s Ratio

0.168

0.239

1.418

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

68.238

68.238

1.093

Shear Modulus (N/m)

45.247

45.003

1.158

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.4117

Band Gap (HSE, eV)

4.4834

Ionization Energy (HSE, eV)

-6.889

Electron Affinity (HSE, eV)

-2.463

Effective Mass of Electron Max. (m0)

5.709

Effective Mass of Electron Min. (m0)

0.177

Effective Mass of Hole Max. (m0)

6.004

Effective Mass of Hole Min. (m0)

2.501

Location of Valence Band Maximum

[0.437500, 0.437500]

Location of Conduction Band Minimum

[0.406250, 0.406250]

3.1 Global Band Structure (PBE)

../_images/3D_band-YIO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-YIO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_I-YIO_P4^nmm.png ../_images/BAND_PDOS_O-YIO_P4^nmm.png ../_images/BAND_PDOS_Y-YIO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-YIO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-YIO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

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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