RuSe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.588

Lattice Constant b (Å)

5.791

Space Group

P2

Formation Energy (eV/f.u.)

-0.6507

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

88.680

27.706

0.000

yy

27.706

94.520

0.000

zz

0.000

0.000

37.901

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012413

-0.003639

0.000000

yy

-0.003639

0.011646

0.000000

zz

0.000000

0.000000

0.026385

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-RuSe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

80.559

92.919

1.153

Shear Modulus (N/m)

31.911

37.901

1.188

Poisson’s Ratio

0.222

0.312

1.406

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

59.653

59.586

1.153

Shear Modulus (N/m)

34.924

34.649

1.188

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7951

Band Gap (HSE, eV)

1.6349

Ionization Energy (HSE, eV)

-5.926

Electron Affinity (HSE, eV)

-4.291

Effective Mass of Electron Max. (m0)

7.523

Effective Mass of Electron Min. (m0)

0.802

Effective Mass of Hole Max. (m0)

5.613

Effective Mass of Hole Min. (m0)

0.477

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-RuSe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-RuSe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ru-RuSe2_P2_1^m.png ../_images/BAND_PDOS_Se-RuSe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-RuSe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-RuSe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-RuSe2_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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