P - Pmna

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A

Crystal System

Rectangular

Lattice Constant a (Å)

3.304

Lattice Constant b (Å)

4.616

Space Group

Pmna

Formation Energy (eV/f.u.)

0.0785

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

104.479

21.585

0.000

yy

21.585

34.019

0.000

zz

0.000

0.000

27.402

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011015

-0.006989

0.000000

yy

-0.006989

0.033830

0.000000

zz

0.000000

0.000000

0.036494

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-P_Pmna.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

29.560

90.783

3.071

Shear Modulus (N/m)

17.000

27.402

1.612

Poisson’s Ratio

0.081

0.634

7.827

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

45.417

32.397

3.071

Shear Modulus (N/m)

25.617

20.983

1.612

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.9161

Band Gap (HSE, eV)

1.6093

Ionization Energy (HSE, eV)

-5.461

Electron Affinity (HSE, eV)

-3.892

Effective Mass of Electron Max. (m0)

1.244

Effective Mass of Electron Min. (m0)

0.183

Effective Mass of Hole Max. (m0)

21.489

Effective Mass of Hole Min. (m0)

0.167

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-P_Pmna.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-P_Pmna.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_P-P_Pmna.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-P_Pmna.png

4. Optical Spectrums (HSE)

../_images/Optical-P_Pmna.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-P_Pmna.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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