ZnAs2O4 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C4

Crystal System

Rectangular

Lattice Constant a (Å)

4.606

Lattice Constant b (Å)

5.028

Space Group

P2

Formation Energy (eV/f.u.)

-9.0847

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

56.549

27.246

0.000

yy

27.246

64.929

0.000

zz

0.000

0.000

30.449

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.022165

-0.009301

0.000000

yy

-0.009301

0.019304

0.000000

zz

0.000000

0.000000

0.032842

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZnAs2O4_P2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

45.116

72.191

1.600

Shear Modulus (N/m)

16.647

30.449

1.829

Poisson’s Ratio

0.179

0.482

2.694

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

43.992

43.730

1.600

Shear Modulus (N/m)

23.598

21.525

1.829

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.5886

Band Gap (HSE, eV)

4.8807

Ionization Energy (HSE, eV)

-6.855

Electron Affinity (HSE, eV)

-1.971

Effective Mass of Electron Max. (m0)

25.292

Effective Mass of Electron Min. (m0)

1.871

Effective Mass of Hole Max. (m0)

24.796

Effective Mass of Hole Min. (m0)

2.117

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.370370, 0.370370]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZnAs2O4_P2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZnAs2O4_P2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-ZnAs2O4_P2_1.png ../_images/BAND_PDOS_O-ZnAs2O4_P2_1.png ../_images/BAND_PDOS_Zn-ZnAs2O4_P2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZnAs2O4_P2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-ZnAs2O4_P2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZnAs2O4_P2_1.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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