ZrTe2 - P-6m2

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1. Structure Summary

Last Updated

2022-12-09

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.924

Lattice Constant b (Å)

3.924

Space Group

P-6m2

Formation Energy (eV/f.u.)

-1.9116

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

54.321

20.300

0.000

yy

20.300

54.321

0.000

zz

0.000

0.000

17.010

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.021397

-0.007996

0.000000

yy

-0.007996

0.021397

0.000000

zz

0.000000

0.000000

0.058789

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrTe2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

46.734

46.735

1.000

Shear Modulus (N/m)

17.010

17.011

1.000

Poisson’s Ratio

0.374

0.374

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

37.310

37.310

1.000

Shear Modulus (N/m)

17.010

17.010

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.4386

Band Gap (HSE, eV)

1.0473

Ionization Energy (HSE, eV)

-6.043

Electron Affinity (HSE, eV)

-5.082

Effective Mass of Electron Max. (m0)

1.699

Effective Mass of Electron Min. (m0)

1.692

Effective Mass of Hole Max. (m0)

2.807

Effective Mass of Hole Min. (m0)

0.174

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.428571, 0.428571]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZrTe2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrTe2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrTe2_P-6m2.png ../_images/BAND_PDOS_Te-ZrTe2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrTe2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrTe2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrTe2_P-6m2.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

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