PrIO - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.121

Lattice Constant b (Å)

4.121

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-7.7697

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

83.341

12.428

0.000

yy

12.428

83.341

0.000

zz

0.000

0.000

44.009

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012272

-0.001830

0.000000

yy

-0.001830

0.012272

0.000000

zz

0.000000

0.000000

0.022723

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PrIO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

81.488

91.730

1.126

Shear Modulus (N/m)

35.456

44.009

1.241

Poisson’s Ratio

0.042

0.149

3.536

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

47.884

47.885

1.126

Shear Modulus (N/m)

39.733

39.273

1.241

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.5847

Band Gap (HSE, eV)

4.7288

Ionization Energy (HSE, eV)

-7.251

Electron Affinity (HSE, eV)

-2.522

Effective Mass of Electron Max. (m0)

6.677

Effective Mass of Electron Min. (m0)

0.217

Effective Mass of Hole Max. (m0)

3.389

Effective Mass of Hole Min. (m0)

1.508

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-PrIO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PrIO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pr-PrIO_P4^nmm.png ../_images/BAND_PDOS_I-PrIO_P4^nmm.png ../_images/BAND_PDOS_O-PrIO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PrIO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-PrIO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PrIO_P4^nmm.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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