TiS3 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

5.006

Lattice Constant b (Å)

3.406

Space Group

P2

Formation Energy (eV/f.u.)

-3.8516

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

87.670

14.147

0.000

yy

14.147

136.960

0.000

zz

0.000

0.000

25.156

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011600

-0.001198

0.000000

yy

-0.001198

0.007425

0.000000

zz

0.000000

0.000000

0.039752

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TiS3_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

69.770

134.677

1.930

Shear Modulus (N/m)

25.156

46.683

1.856

Poisson’s Ratio

0.103

0.415

4.019

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

63.231

60.137

1.930

Shear Modulus (N/m)

37.120

32.694

1.856

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.2787

Band Gap (HSE, eV)

1.1540

Ionization Energy (HSE, eV)

-5.874

Electron Affinity (HSE, eV)

-4.719

Effective Mass of Electron Max. (m0)

1.466

Effective Mass of Electron Min. (m0)

0.400

Effective Mass of Hole Max. (m0)

1.025

Effective Mass of Hole Min. (m0)

0.322

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-TiS3_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TiS3_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ti-TiS3_P2_1^m.png ../_images/BAND_PDOS_S-TiS3_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TiS3_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-TiS3_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TiS3_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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