CuHO2 - Pmn2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC2

Crystal System

Rectangular

Lattice Constant a (Å)

2.793

Lattice Constant b (Å)

4.425

Space Group

Pmn2

Formation Energy (eV/f.u.)

-2.1135

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

161.799

21.006

0.000

yy

21.006

68.716

0.000

zz

0.000

0.000

21.367

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006436

-0.001967

0.000000

yy

-0.001967

0.015154

0.000000

zz

0.000000

0.000000

0.046801

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CuHO2_Pmn2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

58.799

155.378

2.643

Shear Modulus (N/m)

21.367

39.178

1.834

Poisson’s Ratio

0.130

0.476

3.668

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

68.132

56.641

2.643

Shear Modulus (N/m)

34.246

27.653

1.834

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.6080

Band Gap (HSE, eV)

2.4210

Ionization Energy (HSE, eV)

-8.356

Electron Affinity (HSE, eV)

-5.935

Effective Mass of Electron Max. (m0)

3997.166

Effective Mass of Electron Min. (m0)

-393.402

Effective Mass of Hole Max. (m0)

57.340

Effective Mass of Hole Min. (m0)

4.753

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.250000, 0.250000]

3.1 Global Band Structure (PBE)

../_images/3D_band-CuHO2_Pmn2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CuHO2_Pmn2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cu-CuHO2_Pmn2_1.png ../_images/BAND_PDOS_H-CuHO2_Pmn2_1.png ../_images/BAND_PDOS_O-CuHO2_Pmn2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CuHO2_Pmn2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-CuHO2_Pmn2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CuHO2_Pmn2_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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