ZrNCl - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Hexagonal

Lattice Constant a (Å)

3.631

Lattice Constant b (Å)

3.631

Space Group

P-3m1

Formation Energy (eV/f.u.)

-4.9557

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

143.818

60.189

0.000

yy

60.189

143.818

0.000

zz

0.000

0.000

41.815

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008430

-0.003528

0.000000

yy

-0.003528

0.008430

0.000000

zz

0.000000

0.000000

0.023915

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrNCl_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

118.628

118.629

1.000

Shear Modulus (N/m)

41.815

41.815

1.000

Poisson’s Ratio

0.419

0.419

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

102.004

102.004

1.000

Shear Modulus (N/m)

41.815

41.815

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.8463

Band Gap (HSE, eV)

2.8961

Ionization Energy (HSE, eV)

-7.456

Electron Affinity (HSE, eV)

-4.560

Effective Mass of Electron Max. (m0)

2.273

Effective Mass of Electron Min. (m0)

2.117

Effective Mass of Hole Max. (m0)

1.430

Effective Mass of Hole Min. (m0)

1.187

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZrNCl_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrNCl_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrNCl_P-3m1.png ../_images/BAND_PDOS_N-ZrNCl_P-3m1.png ../_images/BAND_PDOS_Cl-ZrNCl_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrNCl_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrNCl_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrNCl_P-3m1.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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