RuS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.452

Lattice Constant b (Å)

5.563

Space Group

P2

Formation Energy (eV/f.u.)

-0.8301

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

106.462

32.120

0.000

yy

32.120

109.206

0.000

zz

0.000

0.000

44.949

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.010308

-0.003032

0.000000

yy

-0.003032

0.010049

0.000000

zz

0.000000

0.000000

0.022247

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-RuS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

97.015

109.515

1.129

Shear Modulus (N/m)

37.850

44.949

1.188

Poisson’s Ratio

0.218

0.302

1.386

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

69.977

69.965

1.129

Shear Modulus (N/m)

41.403

41.095

1.188

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7510

Band Gap (HSE, eV)

1.6672

Ionization Energy (HSE, eV)

-6.567

Electron Affinity (HSE, eV)

-4.900

Effective Mass of Electron Max. (m0)

23.024

Effective Mass of Electron Min. (m0)

0.456

Effective Mass of Hole Max. (m0)

1.305

Effective Mass of Hole Min. (m0)

0.966

Location of Valence Band Maximum

[0.142857, 0.142857]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-RuS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-RuS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ru-RuS2_P2_1^m.png ../_images/BAND_PDOS_S-RuS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-RuS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-RuS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-RuS2_P2_1^m.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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