HfBrN - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.608

Lattice Constant b (Å)

4.003

Space Group

Pmmn

Formation Energy (eV/f.u.)

-4.7993

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

176.148

42.731

0.000

yy

42.731

134.394

0.000

zz

0.000

0.000

62.237

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006152

-0.001956

0.000000

yy

-0.001956

0.008063

0.000000

zz

0.000000

0.000000

0.016068

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfBrN_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

124.028

162.631

1.311

Shear Modulus (N/m)

55.169

62.237

1.128

Poisson’s Ratio

0.215

0.318

1.481

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

99.001

97.065

1.311

Shear Modulus (N/m)

59.254

58.490

1.128

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

2.3520

Band Gap (HSE, eV)

3.4711

Ionization Energy (HSE, eV)

-6.853

Electron Affinity (HSE, eV)

-3.361

Effective Mass of Electron Max. (m0)

0.384

Effective Mass of Electron Min. (m0)

0.297

Effective Mass of Hole Max. (m0)

1.057

Effective Mass of Hole Min. (m0)

0.385

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-HfBrN_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfBrN_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-HfBrN_Pmmn.png ../_images/BAND_PDOS_Hf-HfBrN_Pmmn.png ../_images/BAND_PDOS_N-HfBrN_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfBrN_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-HfBrN_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfBrN_Pmmn.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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