NiTa2S5 - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C5

Crystal System

Rectangular

Lattice Constant a (Å)

3.436

Lattice Constant b (Å)

15.008

Space Group

Pmmn

Formation Energy (eV/f.u.)

-5.9082

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

86.533

9.725

0.000

yy

9.725

104.666

0.000

zz

0.000

0.000

17.664

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011678

-0.001085

0.000000

yy

-0.001085

0.009655

0.000000

zz

0.000000

0.000000

0.056612

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NiTa2S5_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

52.703

103.573

1.965

Shear Modulus (N/m)

17.664

42.547

2.409

Poisson’s Ratio

0.093

0.495

5.327

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

52.662

52.184

1.965

Shear Modulus (N/m)

30.301

24.964

2.409

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

-0.0395

Band Gap (HSE, eV)

0.2419

Ionization Energy (HSE, eV)

-5.795

Electron Affinity (HSE, eV)

-5.407

Effective Mass of Electron Max. (m0)

1.379

Effective Mass of Electron Min. (m0)

0.261

Effective Mass of Hole Max. (m0)

56.299

Effective Mass of Hole Min. (m0)

0.527

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-NiTa2S5_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NiTa2S5_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ni-NiTa2S5_Pmmn.png ../_images/BAND_PDOS_S-NiTa2S5_Pmmn.png ../_images/BAND_PDOS_Ta-NiTa2S5_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NiTa2S5_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-NiTa2S5_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NiTa2S5_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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