TiNCl - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.275

Lattice Constant b (Å)

3.961

Space Group

Pmmn

Formation Energy (eV/f.u.)

-4.4229

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

158.889

37.588

0.000

yy

37.588

145.508

0.000

zz

0.000

0.000

66.695

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006703

-0.001732

0.000000

yy

-0.001732

0.007320

0.000000

zz

0.000000

0.000000

0.014994

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TiNCl_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

136.616

157.473

1.153

Shear Modulus (N/m)

57.187

66.695

1.166

Poisson’s Ratio

0.173

0.258

1.491

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

94.893

94.698

1.153

Shear Modulus (N/m)

62.000

61.576

1.166

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.5812

Band Gap (HSE, eV)

1.5837

Ionization Energy (HSE, eV)

-7.209

Electron Affinity (HSE, eV)

-5.625

Effective Mass of Electron Max. (m0)

0.400

Effective Mass of Electron Min. (m0)

0.234

Effective Mass of Hole Max. (m0)

0.287

Effective Mass of Hole Min. (m0)

0.208

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-TiNCl_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TiNCl_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ti-TiNCl_Pmmn.png ../_images/BAND_PDOS_N-TiNCl_Pmmn.png ../_images/BAND_PDOS_Cl-TiNCl_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TiNCl_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-TiNCl_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TiNCl_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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