DyCl3 - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

3.737

Lattice Constant b (Å)

8.481

Space Group

Pmmn

Formation Energy (eV/f.u.)

-9.1932

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

53.347

18.873

0.000

yy

18.873

38.389

0.000

zz

0.000

0.000

13.608

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.022692

-0.011156

0.000000

yy

-0.011156

0.031534

0.000000

zz

0.000000

0.000000

0.073486

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-DyCl3_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

31.712

44.069

1.390

Shear Modulus (N/m)

13.066

13.608

1.042

Poisson’s Ratio

0.354

0.492

1.390

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

32.370

31.334

1.390

Shear Modulus (N/m)

13.553

13.331

1.042

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

3.7823

Band Gap (HSE, eV)

5.0664

Ionization Energy (HSE, eV)

-8.452

Electron Affinity (HSE, eV)

-3.386

Effective Mass of Electron Max. (m0)

1.837

Effective Mass of Electron Min. (m0)

0.853

Effective Mass of Hole Max. (m0)

10.005

Effective Mass of Hole Min. (m0)

0.442

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-DyCl3_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-DyCl3_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Dy-DyCl3_Pmmn.png ../_images/BAND_PDOS_Cl-DyCl3_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-DyCl3_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-DyCl3_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-DyCl3_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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