Sb2Ge2Te5 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A2B2C5

Crystal System

Hexagonal

Lattice Constant a (Å)

4.168

Lattice Constant b (Å)

4.168

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.5171

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

124.608

37.537

0.000

yy

37.537

124.608

0.000

zz

0.000

0.000

43.536

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008826

-0.002659

0.000000

yy

-0.002659

0.008826

0.000000

zz

0.000000

0.000000

0.022969

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Sb2Ge2Te5_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

113.300

113.301

1.000

Shear Modulus (N/m)

43.535

43.536

1.000

Poisson’s Ratio

0.301

0.301

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

81.073

81.073

1.000

Shear Modulus (N/m)

43.536

43.536

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.3447

Band Gap (HSE, eV)

0.4859

Ionization Energy (HSE, eV)

-5.198

Electron Affinity (HSE, eV)

-4.599

Effective Mass of Electron Max. (m0)

5.815

Effective Mass of Electron Min. (m0)

0.361

Effective Mass of Hole Max. (m0)

1.426

Effective Mass of Hole Min. (m0)

1.029

Location of Valence Band Maximum

[0.085714, 0.085714]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-Sb2Ge2Te5_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Sb2Ge2Te5_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ge-Sb2Ge2Te5_P-3m1.png ../_images/BAND_PDOS_Sb-Sb2Ge2Te5_P-3m1.png ../_images/BAND_PDOS_Te-Sb2Ge2Te5_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Sb2Ge2Te5_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Sb2Ge2Te5_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Sb2Ge2Te5_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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