GaTeCl - Pmn2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

4.170

Lattice Constant b (Å)

5.951

Space Group

Pmn2

Formation Energy (eV/f.u.)

-1.5132

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

40.888

10.813

0.000

yy

10.813

23.172

0.000

zz

0.000

0.000

16.031

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.027900

-0.013019

0.000000

yy

-0.013019

0.049231

0.000000

zz

0.000000

0.000000

0.062379

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-GaTeCl_Pmn2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

20.312

39.094

1.925

Shear Modulus (N/m)

9.693

16.031

1.654

Poisson’s Ratio

0.098

0.467

4.741

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

21.422

19.572

1.925

Shear Modulus (N/m)

13.320

12.081

1.654

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.3061

Band Gap (HSE, eV)

3.1205

Ionization Energy (HSE, eV)

-7.263

Electron Affinity (HSE, eV)

-4.142

Effective Mass of Electron Max. (m0)

0.649

Effective Mass of Electron Min. (m0)

0.195

Effective Mass of Hole Max. (m0)

58.598

Effective Mass of Hole Min. (m0)

1.413

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-GaTeCl_Pmn2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-GaTeCl_Pmn2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ga-GaTeCl_Pmn2_1.png ../_images/BAND_PDOS_Te-GaTeCl_Pmn2_1.png ../_images/BAND_PDOS_Cl-GaTeCl_Pmn2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-GaTeCl_Pmn2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-GaTeCl_Pmn2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GaTeCl_Pmn2_1.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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