AuSe - P2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Rectangular

Lattice Constant a (Å)

6.284

Lattice Constant b (Å)

3.677

Space Group

P2/m

Formation Energy (eV/f.u.)

0.6531

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

8.831

2.525

0.000

yy

2.525

35.113

0.000

zz

0.000

0.000

3.247

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.115615

-0.008314

0.000000

yy

-0.008314

0.029077

0.000000

zz

0.000000

0.000000

0.307977

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-AuSe_P2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

8.212

34.391

4.188

Shear Modulus (N/m)

3.247

6.199

1.909

Poisson’s Ratio

0.072

0.458

6.368

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

12.248

7.809

4.188

Shear Modulus (N/m)

6.485

4.262

1.909

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.2076

Band Gap (HSE, eV)

1.7937

Ionization Energy (HSE, eV)

-6.312

Electron Affinity (HSE, eV)

-4.519

Effective Mass of Electron Max. (m0)

9.145

Effective Mass of Electron Min. (m0)

-0.170

Effective Mass of Hole Max. (m0)

5.377

Effective Mass of Hole Min. (m0)

0.313

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-AuSe_P2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-AuSe_P2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Au-AuSe_P2^m.png ../_images/BAND_PDOS_Se-AuSe_P2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-AuSe_P2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-AuSe_P2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-AuSe_P2^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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