MgPSe3 - P-3

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC3

Crystal System

Hexagonal

Lattice Constant a (Å)

6.407

Lattice Constant b (Å)

6.407

Space Group

P-3

Formation Energy (eV/f.u.)

-2.8605

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

63.151

16.526

0.000

yy

16.526

63.151

0.000

zz

0.000

0.000

23.312

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.016999

-0.004449

0.000000

yy

-0.004449

0.016999

0.000000

zz

0.000000

0.000000

0.042896

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MgPSe3_P-3.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

58.826

58.826

1.000

Shear Modulus (N/m)

23.312

23.312

1.000

Poisson’s Ratio

0.262

0.262

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

39.839

39.839

1.000

Shear Modulus (N/m)

23.312

23.312

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

2.0216

Band Gap (HSE, eV)

2.9626

Ionization Energy (HSE, eV)

-6.588

Electron Affinity (HSE, eV)

-3.620

Effective Mass of Electron Max. (m0)

0.501

Effective Mass of Electron Min. (m0)

0.445

Effective Mass of Hole Max. (m0)

0.639

Effective Mass of Hole Min. (m0)

0.521

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-MgPSe3_P-3.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MgPSe3_P-3.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Mg-MgPSe3_P-3.png ../_images/BAND_PDOS_P-MgPSe3_P-3.png ../_images/BAND_PDOS_Se-MgPSe3_P-3.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-MgPSe3_P-3.png

4. Optical Spectrums (HSE)

../_images/Optical-MgPSe3_P-3.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MgPSe3_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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