NaZnP - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.012

Lattice Constant b (Å)

4.012

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-0.4644

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

78.496

7.899

0.000

yy

7.899

78.496

0.000

zz

0.000

0.000

11.613

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012870

-0.001295

0.000000

yy

-0.001295

0.012870

0.000000

zz

0.000000

0.000000

0.086110

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NaZnP_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

36.610

77.701

2.122

Shear Modulus (N/m)

11.613

35.298

3.040

Poisson’s Ratio

0.101

0.576

5.726

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

43.197

43.197

2.122

Shear Modulus (N/m)

23.456

17.476

3.040

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.0269

Band Gap (HSE, eV)

1.2668

Ionization Energy (HSE, eV)

-2.559

Electron Affinity (HSE, eV)

-1.293

Effective Mass of Electron Max. (m0)

0.287

Effective Mass of Electron Min. (m0)

0.257

Effective Mass of Hole Max. (m0)

11.624

Effective Mass of Hole Min. (m0)

0.339

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-NaZnP_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NaZnP_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Na-NaZnP_P4^nmm.png ../_images/BAND_PDOS_Zn-NaZnP_P4^nmm.png ../_images/BAND_PDOS_P-NaZnP_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NaZnP_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-NaZnP_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NaZnP_P4^nmm.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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