P - P21-m

Retrun to Menu

1. Structure Summary

Last Updated

2022-12-09

Crystal Prototype

A

Crystal System

Rectangular

Lattice Constant a (Å)

5.423

Lattice Constant b (Å)

3.269

Space Group

P21-m

Formation Energy (eV/f.u.)

0.1949

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

67.682

-1.722

0.000

yy

-1.722

84.724

0.000

zz

0.000

0.000

20.194

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014783

0.000300

0.000000

yy

0.000300

0.011809

0.000000

zz

0.000000

0.000000

0.049520

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-P_P21-m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

51.889

84.680

1.632

Shear Modulus (N/m)

20.194

38.475

1.905

Poisson’s Ratio

-0.025

0.292

-11.463

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

37.241

36.775

1.632

Shear Modulus (N/m)

29.578

26.486

1.905

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.4073

Band Gap (HSE, eV)

1.1197

Ionization Energy (HSE, eV)

-5.520

Electron Affinity (HSE, eV)

-4.401

Effective Mass of Electron Max. (m0)

0.943

Effective Mass of Electron Min. (m0)

0.025

Effective Mass of Hole Max. (m0)

0.998

Effective Mass of Hole Min. (m0)

0.443

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_P21-m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-P_P21-m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_P-P_P21-m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-P_P21-m.png

4. Optical Spectrums (HSE)

../_images/Optical-P_P21-m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-P_P21-m.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.