ZrSe2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.794

Lattice Constant b (Å)

6.563

Space Group

P2

Formation Energy (eV/f.u.)

-3.7469

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

69.998

14.658

0.000

yy

14.658

69.421

0.000

zz

0.000

0.000

27.288

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014947

-0.003156

0.000000

yy

-0.003156

0.015071

0.000000

zz

0.000000

0.000000

0.036646

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrSe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

66.224

66.903

1.010

Shear Modulus (N/m)

27.288

27.525

1.009

Poisson’s Ratio

0.209

0.214

1.024

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

42.184

42.183

1.010

Shear Modulus (N/m)

27.407

27.406

1.009

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.4634

Band Gap (HSE, eV)

1.1463

Ionization Energy (HSE, eV)

-6.177

Electron Affinity (HSE, eV)

-5.031

Effective Mass of Electron Max. (m0)

1.929

Effective Mass of Electron Min. (m0)

0.234

Effective Mass of Hole Max. (m0)

6.693

Effective Mass of Hole Min. (m0)

0.235

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_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrSe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrSe2_P2_1^m.png ../_images/BAND_PDOS_Se-ZrSe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrSe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrSe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrSe2_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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