Sc2CCl2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.422

Lattice Constant b (Å)

3.422

Space Group

P-3m1

Formation Energy (eV/f.u.)

-7.9279

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

159.402

38.216

0.000

yy

38.216

159.402

0.000

zz

0.000

0.000

60.593

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006656

-0.001596

0.000000

yy

-0.001596

0.006656

0.000000

zz

0.000000

0.000000

0.016504

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Sc2CCl2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

150.240

150.240

1.000

Shear Modulus (N/m)

60.593

60.593

1.000

Poisson’s Ratio

0.240

0.240

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

98.809

98.809

1.000

Shear Modulus (N/m)

60.593

60.593

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.8425

Band Gap (HSE, eV)

1.5152

Ionization Energy (HSE, eV)

-6.275

Electron Affinity (HSE, eV)

-4.760

Effective Mass of Electron Max. (m0)

1.124

Effective Mass of Electron Min. (m0)

0.961

Effective Mass of Hole Max. (m0)

Effective Mass of Hole Min. (m0)

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-Sc2CCl2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Sc2CCl2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sc-Sc2CCl2_P-3m1.png ../_images/BAND_PDOS_C-Sc2CCl2_P-3m1.png ../_images/BAND_PDOS_Cl-Sc2CCl2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

../_images/Optical-Sc2CCl2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Sc2CCl2_P-3m1.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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