RhBr3 - C2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

6.307

Lattice Constant b (Å)

10.925

Space Group

C2/m

Formation Energy (eV/f.u.)

-1.3275

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

37.754

11.902

0.000

yy

11.902

37.750

0.000

zz

0.000

0.000

13.044

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.029410

-0.009273

0.000000

yy

-0.009273

0.029414

0.000000

zz

0.000000

0.000000

0.076664

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-RhBr3_C2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

33.998

34.205

1.006

Shear Modulus (N/m)

12.925

13.044

1.009

Poisson’s Ratio

0.311

0.315

1.013

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

24.827

24.827

1.006

Shear Modulus (N/m)

12.985

12.984

1.009

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.4390

Band Gap (HSE, eV)

2.9259

Ionization Energy (HSE, eV)

-7.224

Electron Affinity (HSE, eV)

-4.355

Effective Mass of Electron Max. (m0)

34.265

Effective Mass of Electron Min. (m0)

7.009

Effective Mass of Hole Max. (m0)

31.672

Effective Mass of Hole Min. (m0)

0.151

Location of Valence Band Maximum

[0.375000, 0.375000]

Location of Conduction Band Minimum

[0.125000, 0.125000]

3.1 Global Band Structure (PBE)

../_images/3D_band-RhBr3_C2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-RhBr3_C2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Rh-RhBr3_C2^m.png ../_images/BAND_PDOS_Br-RhBr3_C2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-RhBr3_C2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-RhBr3_C2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-RhBr3_C2^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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