TiSe2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.497

Lattice Constant b (Å)

3.497

Space Group

P-6m2

Formation Energy (eV/f.u.)

-2.8636

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

76.820

25.350

0.000

yy

25.350

76.820

0.000

zz

0.000

0.000

25.735

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014608

-0.004821

0.000000

yy

-0.004821

0.014608

0.000000

zz

0.000000

0.000000

0.038858

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TiSe2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

68.455

68.455

1.000

Shear Modulus (N/m)

25.735

25.735

1.000

Poisson’s Ratio

0.330

0.330

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

51.085

51.085

1.000

Shear Modulus (N/m)

25.735

25.735

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.5943

Band Gap (HSE, eV)

1.5025

Ionization Energy (HSE, eV)

-6.728

Electron Affinity (HSE, eV)

-5.345

Effective Mass of Electron Max. (m0)

2.129

Effective Mass of Electron Min. (m0)

2.098

Effective Mass of Hole Max. (m0)

5.278

Effective Mass of Hole Min. (m0)

0.260

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-TiSe2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TiSe2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ti-TiSe2_P-6m2.png ../_images/BAND_PDOS_Se-TiSe2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TiSe2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-TiSe2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TiSe2_P-6m2.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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