YI3 - P-3

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Hexagonal

Lattice Constant a (Å)

7.402

Lattice Constant b (Å)

7.402

Space Group

P-3

Formation Energy (eV/f.u.)

-5.1364

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

18.082

6.010

0.000

yy

6.010

18.082

0.000

zz

0.000

0.000

6.036

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.062172

-0.020664

0.000000

yy

-0.020664

0.062172

0.000000

zz

0.000000

0.000000

0.165673

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-YI3_P-3.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

16.084

16.084

1.000

Shear Modulus (N/m)

6.036

6.036

1.000

Poisson’s Ratio

0.332

0.332

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

12.046

12.046

1.000

Shear Modulus (N/m)

6.036

6.036

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.7150

Band Gap (HSE, eV)

3.8129

Ionization Energy (HSE, eV)

-7.077

Electron Affinity (HSE, eV)

-3.367

Effective Mass of Electron Max. (m0)

0.567

Effective Mass of Electron Min. (m0)

0.556

Effective Mass of Hole Max. (m0)

37.977

Effective Mass of Hole Min. (m0)

1.609

Location of Valence Band Maximum

[-0.125000, -0.125000]

Location of Conduction Band Minimum

[-0.125000, -0.125000]

3.1 Global Band Structure (PBE)

../_images/3D_band-YI3_P-3.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-YI3_P-3.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Y-YI3_P-3.png ../_images/BAND_PDOS_I-YI3_P-3.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-YI3_P-3.png

4. Optical Spectrums (HSE)

../_images/Optical-YI3_P-3.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-YI3_P-3.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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