ZrSe3 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

5.462

Lattice Constant b (Å)

3.744

Space Group

P2

Formation Energy (eV/f.u.)

-3.9565

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

79.450

12.352

0.000

yy

12.352

114.730

0.000

zz

0.000

0.000

19.810

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012801

-0.001378

0.000000

yy

-0.001378

0.008864

0.000000

zz

0.000000

0.000000

0.050480

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrSe3_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

57.157

112.810

1.974

Shear Modulus (N/m)

19.810

40.947

2.067

Poisson’s Ratio

0.108

0.458

4.257

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

54.721

52.885

1.974

Shear Modulus (N/m)

31.090

26.702

2.067

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.4412

Band Gap (HSE, eV)

1.3449

Ionization Energy (HSE, eV)

-5.858

Electron Affinity (HSE, eV)

-4.702

Effective Mass of Electron Max. (m0)

1.730

Effective Mass of Electron Min. (m0)

0.322

Effective Mass of Hole Max. (m0)

11.610

Effective Mass of Hole Min. (m0)

-0.194

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-ZrSe3_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrSe3_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrSe3_P2_1^m.png ../_images/BAND_PDOS_Se-ZrSe3_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrSe3_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrSe3_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrSe3_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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