RuTe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.815

Lattice Constant b (Å)

6.156

Space Group

P2

Formation Energy (eV/f.u.)

-0.1532

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

77.218

22.171

0.000

yy

22.171

79.086

0.000

zz

0.000

0.000

30.651

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014084

-0.003948

0.000000

yy

-0.003948

0.013751

0.000000

zz

0.000000

0.000000

0.032625

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-RuTe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

71.003

76.149

1.072

Shear Modulus (N/m)

27.986

30.651

1.095

Poisson’s Ratio

0.241

0.287

1.190

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

50.162

50.154

1.072

Shear Modulus (N/m)

29.321

29.258

1.095

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.6657

Band Gap (HSE, eV)

1.2333

Ionization Energy (HSE, eV)

-5.211

Electron Affinity (HSE, eV)

-3.978

Effective Mass of Electron Max. (m0)

18.392

Effective Mass of Electron Min. (m0)

-0.007

Effective Mass of Hole Max. (m0)

104.700

Effective Mass of Hole Min. (m0)

1.194

Location of Valence Band Maximum

[0.142857, 0.142857]

Location of Conduction Band Minimum

[0.428571, 0.428571]

3.1 Global Band Structure (PBE)

../_images/3D_band-RuTe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-RuTe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ru-RuTe2_P2_1^m.png ../_images/BAND_PDOS_Te-RuTe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-RuTe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-RuTe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-RuTe2_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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