TaSe3 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

3.524

Lattice Constant b (Å)

12.077

Space Group

P2

Formation Energy (eV/f.u.)

-1.9564

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

114.706

17.573

0.000

yy

17.573

106.610

0.000

zz

0.000

0.000

31.839

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008944

-0.001474

0.000000

yy

-0.001474

0.009623

0.000000

zz

0.000000

0.000000

0.031408

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TaSe3_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

84.975

111.809

1.316

Shear Modulus (N/m)

31.839

46.479

1.460

Poisson’s Ratio

0.153

0.336

2.193

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

64.115

64.027

1.316

Shear Modulus (N/m)

39.191

37.791

1.460

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

-0.1292

Band Gap (HSE, eV)

0.0216

Ionization Energy (HSE, eV)

Electron Affinity (HSE, eV)

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.055556, 0.055556]

3.1 Global Band Structure (PBE)

../_images/3D_band-TaSe3_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TaSe3_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Se-TaSe3_P2_1^m.png ../_images/BAND_PDOS_Ta-TaSe3_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

../_images/Optical-TaSe3_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TaSe3_P2_1^m.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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