TeRhCl - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

6.716

Lattice Constant b (Å)

3.714

Space Group

P2

Formation Energy (eV/f.u.)

-0.5988

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

51.251

11.751

0.000

yy

11.751

47.324

0.000

zz

0.000

0.000

14.985

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.020690

-0.005137

0.000000

yy

-0.005137

0.022407

0.000000

zz

0.000000

0.000000

0.066733

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TeRhCl_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

40.090

48.333

1.206

Shear Modulus (N/m)

14.985

18.737

1.250

Poisson’s Ratio

0.229

0.341

1.487

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

30.519

30.468

1.206

Shear Modulus (N/m)

16.877

16.652

1.250

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1099

Band Gap (HSE, eV)

2.2618

Ionization Energy (HSE, eV)

-6.445

Electron Affinity (HSE, eV)

-4.183

Effective Mass of Electron Max. (m0)

0.827

Effective Mass of Electron Min. (m0)

0.325

Effective Mass of Hole Max. (m0)

4.669

Effective Mass of Hole Min. (m0)

2.230

Location of Valence Band Maximum

[0.450000, 0.450000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-TeRhCl_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TeRhCl_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Te-TeRhCl_P2_1^m.png ../_images/BAND_PDOS_Rh-TeRhCl_P2_1^m.png ../_images/BAND_PDOS_Cl-TeRhCl_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TeRhCl_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-TeRhCl_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TeRhCl_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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