ZrSe2 - P-3m1

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.789

Lattice Constant b (Å)

3.789

Space Group

P-3m1

Formation Energy (eV/f.u.)

-3.7471

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

69.826

15.180

0.000

yy

15.180

69.826

0.000

zz

0.000

0.000

27.323

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.015032

-0.003268

0.000000

yy

-0.003268

0.015032

0.000000

zz

0.000000

0.000000

0.036599

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrSe2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

66.526

66.526

1.000

Shear Modulus (N/m)

27.323

27.323

1.000

Poisson’s Ratio

0.217

0.217

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

42.503

42.503

1.000

Shear Modulus (N/m)

27.323

27.323

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.4570

Band Gap (HSE, eV)

1.1411

Ionization Energy (HSE, eV)

-6.097

Electron Affinity (HSE, eV)

-5.042

Effective Mass of Electron Max. (m0)

0.736

Effective Mass of Electron Min. (m0)

0.459

Effective Mass of Hole Max. (m0)

7.067

Effective Mass of Hole Min. (m0)

0.182

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-ZrSe2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrSe2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrSe2_P-3m1.png ../_images/BAND_PDOS_Se-ZrSe2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrSe2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrSe2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrSe2_P-3m1.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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.