ScIO - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.885

Lattice Constant b (Å)

7.205

Space Group

P2

Formation Energy (eV/f.u.)

-7.6619

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

121.548

31.946

0.000

yy

31.946

106.198

0.000

zz

0.000

0.000

55.120

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008934

-0.002687

0.000000

yy

-0.002687

0.010225

0.000000

zz

0.000000

0.000000

0.018142

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ScIO_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

97.802

126.322

1.292

Shear Modulus (N/m)

40.762

55.120

1.352

Poisson’s Ratio

0.136

0.301

2.206

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

72.909

72.550

1.292

Shear Modulus (N/m)

48.042

46.866

1.352

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.9843

Band Gap (HSE, eV)

3.1562

Ionization Energy (HSE, eV)

-6.406

Electron Affinity (HSE, eV)

-3.280

Effective Mass of Electron Max. (m0)

1.320

Effective Mass of Electron Min. (m0)

1.083

Effective Mass of Hole Max. (m0)

12.394

Effective Mass of Hole Min. (m0)

0.563

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-ScIO_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ScIO_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_I-ScIO_P2_1^m.png ../_images/BAND_PDOS_O-ScIO_P2_1^m.png ../_images/BAND_PDOS_Sc-ScIO_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ScIO_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-ScIO_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ScIO_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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