ZrBrN - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.626

Lattice Constant b (Å)

4.143

Space Group

Pmmn

Formation Energy (eV/f.u.)

-4.2191

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

141.980

36.414

0.000

yy

36.414

112.386

0.000

zz

0.000

0.000

66.410

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007682

-0.002489

0.000000

yy

-0.002489

0.009704

0.000000

zz

0.000000

0.000000

0.015058

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrBrN_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

103.047

148.665

1.443

Shear Modulus (N/m)

44.715

66.410

1.485

Poisson’s Ratio

0.096

0.324

3.365

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

81.798

80.592

1.443

Shear Modulus (N/m)

55.897

53.445

1.485

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.7958

Band Gap (HSE, eV)

2.8639

Ionization Energy (HSE, eV)

-7.204

Electron Affinity (HSE, eV)

-4.340

Effective Mass of Electron Max. (m0)

0.338

Effective Mass of Electron Min. (m0)

0.322

Effective Mass of Hole Max. (m0)

1.047

Effective Mass of Hole Min. (m0)

0.350

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-ZrBrN_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrBrN_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrBrN_Pmmn.png ../_images/BAND_PDOS_Br-ZrBrN_Pmmn.png ../_images/BAND_PDOS_N-ZrBrN_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrBrN_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrBrN_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrBrN_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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