AlClO - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.171

Lattice Constant b (Å)

3.661

Space Group

Pmmn

Formation Energy (eV/f.u.)

-6.8764

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

156.119

52.175

0.000

yy

52.175

148.495

0.000

zz

0.000

0.000

72.965

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007258

-0.002550

0.000000

yy

-0.002550

0.007630

0.000000

zz

0.000000

0.000000

0.013705

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-AlClO_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

131.058

170.422

1.300

Shear Modulus (N/m)

50.030

72.965

1.458

Poisson’s Ratio

0.167

0.351

2.107

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

102.241

102.168

1.300

Shear Modulus (N/m)

61.516

59.359

1.458

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

5.8318

Band Gap (HSE, eV)

7.2997

Ionization Energy (HSE, eV)

-8.907

Electron Affinity (HSE, eV)

-1.608

Effective Mass of Electron Max. (m0)

8.536

Effective Mass of Electron Min. (m0)

0.523

Effective Mass of Hole Max. (m0)

2.064

Effective Mass of Hole Min. (m0)

0.353

Location of Valence Band Maximum

[0.475000, 0.475000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-AlClO_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-AlClO_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Al-AlClO_Pmmn.png ../_images/BAND_PDOS_Cl-AlClO_Pmmn.png ../_images/BAND_PDOS_O-AlClO_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-AlClO_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-AlClO_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-AlClO_Pmmn.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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