Lu2CCl2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.594

Lattice Constant b (Å)

3.594

Space Group

P-3m1

Formation Energy (eV/f.u.)

-11.9595

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

209.957

59.635

0.000

yy

59.635

209.957

0.000

zz

0.000

0.000

75.161

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.005181

-0.001472

0.000000

yy

-0.001472

0.005181

0.000000

zz

0.000000

0.000000

0.013305

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Lu2CCl2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

193.019

193.019

1.000

Shear Modulus (N/m)

75.161

75.161

1.000

Poisson’s Ratio

0.284

0.284

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

134.796

134.796

1.000

Shear Modulus (N/m)

75.161

75.161

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.8770

Band Gap (HSE, eV)

1.4923

Ionization Energy (HSE, eV)

-5.841

Electron Affinity (HSE, eV)

-4.230

Effective Mass of Electron Max. (m0)

0.220

Effective Mass of Electron Min. (m0)

0.208

Effective Mass of Hole Max. (m0)

31.250

Effective Mass of Hole Min. (m0)

0.265

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-Lu2CCl2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Lu2CCl2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_C-Lu2CCl2_P-3m1.png ../_images/BAND_PDOS_Cl-Lu2CCl2_P-3m1.png ../_images/BAND_PDOS_Lu-Lu2CCl2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Lu2CCl2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Lu2CCl2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Lu2CCl2_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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